N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride

C17H21ClN4O — CID 139528639

IUPACN-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H20N4O.ClH/c22-16(15-18-12-3-1-2-4-13(12)19-15)20-14-11-5-9-21(10-6-11)17(14)7-8-17;/h1-4,11,14H,5-10H2,(H,18,19)(H,20,22);1H/t14-;/m1./s1
InChIKeyANXUWUDWWGJATQ-PFEQFJNWSA-N
MW332.84 g/mol
LogP2.34
Rot. Bonds2

About N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride

N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride (PubChem CID 139528639) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride
PubChem CID139528639
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H20N4O.ClH/c22-16(15-18-12-3-1-2-4-13(12)19-15)20-14-11-5-9-21(10-6-11)17(14)7-8-17;/h1-4,11,14H,5-10H2,(H,18,19)(H,20,22);1H/t14-;/m1./s1
InChIKeyANXUWUDWWGJATQ-PFEQFJNWSA-N
XLogP2.34
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide
CID 121413917
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1H-benzimidazole-2-carboxamide
CID 155501718
1H-benzimidazol-2-yl(piperidin-4-yl)methanone
CID 18333277
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140827193
1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
3-(1H-benzimidazole-2-carbonyl)-1H-quinoxalin-2-one
CID 13425945
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
N-(4-carbamoylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468823

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride (CID 139528639) is N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1C2CCN(CC2)C12CC2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride?
The InChIKey is ANXUWUDWWGJATQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H20N4O.ClH/c22-16(15-18-12-3-1-2-4-13(12)19-15)20-14-11-5-9-21(10-6-11)17(14)7-8-17;/h1-4,11,14H,5-10H2,(H,18,19)(H,20,22);1H/t14-;/m1./s1.
What are the key properties of N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride?
N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride has a molecular weight of 332.84 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 139528639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).