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
SMILESC1C[C@@H](CN(C1)C2=CC(=NC=C2)C(=O)O)C3=NC=CN3CC4=CC=CC=C4
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
MW362.40 g/mol
LogP2.80
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 362.40 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 Weight362.40 g/mol
Exact Mass362.17
IUPAC Name4-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILESC1C[C@@H](CN(C1)C2=CC(=NC=C2)C(=O)O)C3=NC=CN3CC4=CC=CC=C4
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
XLogP2.80
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity497

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 C1C[C@@H](CN(C1)C2=CC(=NC=C2)C(=O)O)C3=NC=CN3CC4=CC=CC=C4.
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 362.40 g/mol, XLogP of 2.80, 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).