2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide

C20H28N4O2 — CID 68952134

IUPAC2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c([C@]34CCC[C@@H](CN3CCCCCO)C4)nc12
InChIInChI=1S/C20H28N4O2/c21-18(26)15-7-4-8-16-17(15)23-19(22-16)20-9-5-6-14(12-20)13-24(20)10-2-1-3-11-25/h4,7-8,14,25H,1-3,5-6,9-13H2,(H2,21,26)(H,22,23)/t14-,20-/m1/s1
InChIKeyFHBUHVUFJYTIEZ-JLTOFOAXSA-N
MW356.47 g/mol
LogP2.53
Rot. Bonds7

About 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide

2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 68952134) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide
PubChem CID68952134
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c([C@]34CCC[C@@H](CN3CCCCCO)C4)nc12
InChIInChI=1S/C20H28N4O2/c21-18(26)15-7-4-8-16-17(15)23-19(22-16)20-9-5-6-14(12-20)13-24(20)10-2-1-3-11-25/h4,7-8,14,25H,1-3,5-6,9-13H2,(H2,21,26)(H,22,23)/t14-,20-/m1/s1
InChIKeyFHBUHVUFJYTIEZ-JLTOFOAXSA-N
XLogP2.53
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide (CID 68952134) is 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c([C@]34CCC[C@@H](CN3CCCCCO)C4)nc12.
What is the InChIKey of 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is FHBUHVUFJYTIEZ-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H28N4O2/c21-18(26)15-7-4-8-16-17(15)23-19(22-16)20-9-5-6-14(12-20)13-24(20)10-2-1-3-11-25/h4,7-8,14,25H,1-3,5-6,9-13H2,(H2,21,26)(H,22,23)/t14-,20-/m1/s1.
What are the key properties of 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide?
2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-6-(5-hydroxypentyl)-6-azabicyclo[3.2.1]octan-5-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 68952134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).