1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid

C16H19N3O2 — CID 115543965

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ncn2C1CCN2CCCC2C1
InChIInChI=1S/C16H19N3O2/c20-16(21)13-4-1-5-14-15(13)17-10-19(14)12-6-8-18-7-2-3-11(18)9-12/h1,4-5,10-12H,2-3,6-9H2,(H,20,21)
InChIKeyLBDLYLBHSORMAY-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.53
Rot. Bonds2

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid (PubChem CID 115543965) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid
PubChem CID115543965
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ncn2C1CCN2CCCC2C1
InChIInChI=1S/C16H19N3O2/c20-16(21)13-4-1-5-14-15(13)17-10-19(14)12-6-8-18-7-2-3-11(18)9-12/h1,4-5,10-12H,2-3,6-9H2,(H,20,21)
InChIKeyLBDLYLBHSORMAY-UHFFFAOYSA-N
XLogP2.53
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115543201
1-(2-phenylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115543379
1-(2,4-dimethylcyclohexyl)benzimidazole-4-carboxylic acid
CID 115543686
1-(1-methyl-6-oxopiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115543746
1-(2,2-dimethylcyclohexyl)benzimidazole-4-carboxylic acid
CID 115543899
1-(1-methyl-2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115543827
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
1-cyclobutyl-2-cyclopropylbenzimidazole-4-carboxylic acid
CID 115543497
3-(1-cyclopentylpiperidin-4-yl)benzimidazole-5-carboxylic acid
CID 68611173
3-(1-cyclopropylpyrrolidin-3-yl)benzimidazole-4-carboxylic acid
CID 115933176
1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
CID 115543824

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid (CID 115543965) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1ncn2C1CCN2CCCC2C1.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid?
The InChIKey is LBDLYLBHSORMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21)13-4-1-5-14-15(13)17-10-19(14)12-6-8-18-7-2-3-11(18)9-12/h1,4-5,10-12H,2-3,6-9H2,(H,20,21).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).