An official website of the United States government

Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(4-(1-pyrrolidinyl)butyl)-, trihydrochloride

PubChem CID
153023
Structure
Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(4-(1-pyrrolidinyl)butyl)-, trihydrochloride_small.png
Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(4-(1-pyrrolidinyl)butyl)-, trihydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • NSC 261408
  • Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(4-(1-pyrrolidinyl)butyl)-, trihydrochloride
Molecular Weight
494.3 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
Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(4-(1-pyrrolidinyl)butyl)-, 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-(4-pyrrolidin-1-ylbutyl)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/C21H25ClN4O.3ClH/c1-27-19-9-8-17-21(25-19)20(16-7-6-15(22)14-18(16)24-17)23-10-2-3-11-26-12-4-5-13-26;;;/h6-9,14H,2-5,10-13H2,1H3,(H,23,24);3*1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

WBJNKJWFWBMJKJ-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)NCCCCN4CCCC4.Cl.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H28Cl4N4O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

66748-23-0

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
494.3 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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
494.098772 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
492.101722 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
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
461
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 Classification

5.1 ChemIDplus

6 Information Sources

  1. ChemIDplus
    Benzo(b)-1,5-naphthyridin-10-amine, 7-chloro-2-methoxy-N-(4-(1-pyrrolidinyl)butyl)-, trihydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0066748230
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
CONTENTS