3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid

C16H19N3O2 — CID 115933139

IUPAC3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1C1CCN2CCCC12
InChIInChI=1S/C16H19N3O2/c1-10-17-12-5-2-4-11(16(20)21)15(12)19(10)14-7-9-18-8-3-6-13(14)18/h2,4-5,13-14H,3,6-9H2,1H3,(H,20,21)
InChIKeyVNEDPVTXSURLHU-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.45
Rot. Bonds2

About 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid

3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115933139) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115933139
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1C1CCN2CCCC12
InChIInChI=1S/C16H19N3O2/c1-10-17-12-5-2-4-11(16(20)21)15(12)19(10)14-7-9-18-8-3-6-13(14)18/h2,4-5,13-14H,3,6-9H2,1H3,(H,20,21)
InChIKeyVNEDPVTXSURLHU-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-methylcyclopropyl)benzimidazole-4-carboxylic acid
CID 112577261
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-methyl-3-(2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115932661
3-cyclobutyl-2-propylbenzimidazole-4-carboxylic acid
CID 112577260
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325
3-cyclohexyl-2-propylbenzimidazole-4-carboxylic acid
CID 115932845
3-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115932955
2-cyclopropyl-3-(2,2-dimethylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115933226
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933375
2-ethyl-3-(4-hydroxycyclohexyl)benzimidazole-4-carboxylic acid
CID 104966802
3-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932667
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid (CID 115933139) is 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2cccc(C(=O)O)c2n1C1CCN2CCCC12.
What is the InChIKey of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is VNEDPVTXSURLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-17-12-5-2-4-11(16(20)21)15(12)19(10)14-7-9-18-8-3-6-13(14)18/h2,4-5,13-14H,3,6-9H2,1H3,(H,20,21).
What are the key properties of 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid?
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).