4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid

C21H22N4O2 — CID 96581222

IUPAC4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCC[C@H](c3nccn3Cc3ccccc3)C2)ccn1
InChIInChI=1S/C21H22N4O2/c26-21(27)19-13-18(8-9-22-19)24-11-4-7-17(15-24)20-23-10-12-25(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,17H,4,7,11,14-15H2,(H,26,27)/t17-/m0/s1
InChIKeyHBRWLWOCNOJJBR-KRWDZBQOSA-N
MW362.43 g/mol
LogP3.41
Rot. Bonds5

About 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid

4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 96581222) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID96581222
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCC[C@H](c3nccn3Cc3ccccc3)C2)ccn1
InChIInChI=1S/C21H22N4O2/c26-21(27)19-13-18(8-9-22-19)24-11-4-7-17(15-24)20-23-10-12-25(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,17H,4,7,11,14-15H2,(H,26,27)/t17-/m0/s1
InChIKeyHBRWLWOCNOJJBR-KRWDZBQOSA-N
XLogP3.41
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid
CID 26967237
6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
2-(1-methyl-1H-imidazol-4-yl)pyridine-4-carboxylic acid
CID 86268882
2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118421047
2-[(2-Methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)methyl]pyridine-4-carboxylic acid
CID 118421371
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744
4-(5-Imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978824
6-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)picolinic acid
CID 46885313
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
2-[(3aR,6aS)-5-[4-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181987
2-[(3aR,6aS)-5-[2-(trifluoromethyl)-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122182099
6-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 122182538

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid (CID 96581222) is 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(N2CCC[C@H](c3nccn3Cc3ccccc3)C2)ccn1.
What is the InChIKey of 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is HBRWLWOCNOJJBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(27)19-13-18(8-9-22-19)24-11-4-7-17(15-24)20-23-10-12-25(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,17H,4,7,11,14-15H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 96581222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).