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7-Chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)benzo(b)-1,5-naphthyridin-10-amine trihydrochloride

PubChem CID
152785
Structure
7-Chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)benzo(b)-1,5-naphthyridin-10-amine trihydrochloride_small.png
7-Chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)benzo(b)-1,5-naphthyridin-10-amine trihydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)-, trihydrochloride
  • 7-Chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)benzo(b)-1,5-naphthyridin-10-amine trihydrochloride
  • NSC 261411
  • DS-010343
Molecular Weight
480.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
7-Chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)benzo(b)-1,5-naphthyridin-10-amine trihydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,5]naphthyridin-10-amine;trihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C20H23ClN4O.3ClH/c1-26-18-8-7-16-20(24-18)19(15-6-5-14(21)13-17(15)23-16)22-9-4-12-25-10-2-3-11-25;;;/h5-8,13H,2-4,9-12H2,1H3,(H,22,23);3*1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

AVDZBLCYPLGBRC-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCN4CCCC4.Cl.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H26Cl4N4O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

66748-22-9

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
480.083122 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
478.086072 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
50.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
448
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(3-(1-pyrrolidinyl)propyl)-, trihydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0066748229
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
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