N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide

C17H20N4O — CID 121413917

IUPACN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide
SMILESO=C(NC1C2CCN(CC2)C12CC2)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H20N4O/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)
InChIKeyVQGJKSNSSKXCIP-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.92
Rot. Bonds2

About N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide

N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide (PubChem CID 121413917) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide
PubChem CID121413917
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide
SMILESO=C(NC1C2CCN(CC2)C12CC2)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H20N4O/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)
InChIKeyVQGJKSNSSKXCIP-UHFFFAOYSA-N
XLogP1.92
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide (CID 121413917) is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide is O=C(NC1C2CCN(CC2)C12CC2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide?
The InChIKey is VQGJKSNSSKXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/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).
What are the key properties of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide?
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 121413917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).