7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide

C15H18ClN5O — CID 10615623

IUPAC7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide
SMILESNc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2nc[nH]c12
InChIInChI=1S/C15H18ClN5O/c16-10-5-9(13-14(12(10)17)19-7-18-13)15(22)20-11-6-21-3-1-8(11)2-4-21/h5,7-8,11H,1-4,6,17H2,(H,18,19)(H,20,22)
InChIKeyDQYCUWJWSIVSKC-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.62
Rot. Bonds2

About 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide

7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide (PubChem CID 10615623) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide
PubChem CID10615623
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide
SMILESNc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2nc[nH]c12
InChIInChI=1S/C15H18ClN5O/c16-10-5-9(13-14(12(10)17)19-7-18-13)15(22)20-11-6-21-3-1-8(11)2-4-21/h5,7-8,11H,1-4,6,17H2,(H,18,19)(H,20,22)
InChIKeyDQYCUWJWSIVSKC-UHFFFAOYSA-N
XLogP1.62
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide (CID 10615623) is 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide is Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c2nc[nH]c12.
What is the InChIKey of 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
The InChIKey is DQYCUWJWSIVSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-10-5-9(13-14(12(10)17)19-7-18-13)15(22)20-11-6-21-3-1-8(11)2-4-21/h5,7-8,11H,1-4,6,17H2,(H,18,19)(H,20,22).
What are the key properties of 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide has a molecular weight of 319.80 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 10615623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).