6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid

C20H22N4O2 — CID 97434433

IUPAC6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)n1
InChIInChI=1S/C20H22N4O2/c1-12-5-3-7-16-17(12)23-18(22-16)14-6-4-10-24(11-14)19-15(20(25)26)9-8-13(2)21-19/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,22,23)(H,25,26)/t14-/m0/s1
InChIKeyZIMKPMPFBGJMBM-AWEZNQCLSA-N
MW350.42 g/mol
LogP3.66
Rot. Bonds3

About 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid

6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 97434433) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID97434433
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)n1
InChIInChI=1S/C20H22N4O2/c1-12-5-3-7-16-17(12)23-18(22-16)14-6-4-10-24(11-14)19-15(20(25)26)9-8-13(2)21-19/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,22,23)(H,25,26)/t14-/m0/s1
InChIKeyZIMKPMPFBGJMBM-AWEZNQCLSA-N
XLogP3.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 97434433) is 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)n1.
What is the InChIKey of 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ZIMKPMPFBGJMBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-5-3-7-16-17(12)23-18(22-16)14-6-4-10-24(11-14)19-15(20(25)26)9-8-13(2)21-19/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,22,23)(H,25,26)/t14-/m0/s1.
What are the key properties of 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 97434433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).