[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone
PubChem CID
56835587
Structure
Molecular Formula
Synonyms
- CHEBI:131060
- BRD-K98466889-001-03-1
- Q27224846
- [(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone
Molecular Weight
551.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2012-03-13
- Modify:2025-01-11
Description
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone is a phenylpyridine.
Chemical Structure Depiction
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
QCNBEPOSGGBTKG-APBQMGQJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H41N5O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
551.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
551.29301136 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
551.29301136 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
99.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
932
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2019.01.04)
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 Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBI[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanonehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131060
- Wikidata[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanonehttps://www.wikidata.org/wiki/Q27224846
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS