(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid

C13H14N2O2 — CID 94217380

IUPAC(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
SMILESC[C@H]1CCn2c(nc3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C13H14N2O2/c1-8-4-5-15-11-3-2-9(13(16)17)7-10(11)14-12(15)6-8/h2-3,7-8H,4-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyLOJUHWIQLCZRJD-QMMMGPOBSA-N
MW230.27 g/mol
LogP2.32
Rot. Bonds1

About (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid

(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid (PubChem CID 94217380) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
PubChem CID94217380
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
SMILESC[C@H]1CCn2c(nc3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C13H14N2O2/c1-8-4-5-15-11-3-2-9(13(16)17)7-10(11)14-12(15)6-8/h2-3,7-8H,4-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyLOJUHWIQLCZRJD-QMMMGPOBSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 91675306
3-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
CID 121199751
(3R)-N-(2-methoxyethyl)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 92752194
(3S)-N-[2-(dimethylamino)ethyl]-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 92752193
(2S)-2-oxo-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxylic acid
CID 99989293
2-methyl-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 43322927
2-methyl-1-(3-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 114549180
(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 92978156
1-cyclopropyl-2-(2,2-dimethylpropyl)benzimidazole-5-carboxylic acid
CID 82488600
3-(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127928
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid
CID 43322785

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid (CID 94217380) is (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid is C[C@H]1CCn2c(nc3cc(C(=O)O)ccc32)C1.
What is the InChIKey of (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid?
The InChIKey is LOJUHWIQLCZRJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-5-15-11-3-2-9(13(16)17)7-10(11)14-12(15)6-8/h2-3,7-8H,4-6H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid?
(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 94217380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).