Corydaldine
PubChem CID
610097
Structure
Molecular Formula
Synonyms
- 493-49-2
- 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
- Corydaldine
- 6,7-Dimethoxy-3,4-dihydroisoquinolin-1(2H)-one
- Corydaldin
Molecular Weight
207.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Description
6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one has been reported in Fibraurea tinctoria, Annickia polycarpa, and other organisms with data available.
Chemical Structure Depiction
6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MQKFSXLBPPCAGR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C=C2C(=C1)CCNC2=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H13NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
493-49-2
- 493-49-2
- 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
- Corydaldine
- 6,7-Dimethoxy-3,4-dihydroisoquinolin-1(2H)-one
- Corydaldin
- Corydaldine [MI]
- 1(2H)-Isoquinolinone, 3,4-dihydro-6,7-dimethoxy-
- UNII-4171CTO4KU
- 4171CTO4KU
- MFCD00197021
- DTXSID90346166
- Maybridge4_000744
- Oprea1_116786
- 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-one
- SCHEMBL4715588
- SCHEMBL11743358
- DTXCID80297239
- HMS1523B18
- AKOS000277794
- AB04695
- CCG-242433
- IDI1_031326
- AS-43815
- SY240350
- DB-070988
- CS-0147891
- AO-774/41465425
- 6,7-Dimethoxy-3,4-dihydro-1(2H)-isoquinolinone #
- 6,7-dimethoxy-1-oxo-1,2,3,4-tetrahydro-isoquinoline
- Q27258406
- Z94602405
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
207.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
207.08954328 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
207.08954328 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
47.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
244
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MQKFSXLBPPCAGR-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-onehttps://comptox.epa.gov/dashboard/DTXSID90346166CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-onehttps://www.wikidata.org/wiki/Q27258406LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawCorydaldinehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase3,4-Dihydro-6,7-dimethoxyisoquinolin-1(2H)-onehttps://spectrabase.com/spectrum/6KK52nGLNkU3,4-dihydro-6,7-dimethoxyisocarbostyrilhttps://spectrabase.com/spectrum/GnTgi2BDoUD3,4-DIHYDRO-6,7-DIMETHOXYISOCARBOSTYRILhttps://spectrabase.com/spectrum/ZWSBJSr5kl
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatacorydaldinehttps://www.wikidata.org/wiki/Q27258406
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403388700https://pubchem.ncbi.nlm.nih.gov/substance/403388700
CONTENTS