(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid

C29H36N2O4 — CID 21347409

About (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid (PubChem CID 21347409) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21347409
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCc4cccc(C)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C29H36N2O4/c1-20-5-3-6-21(17-20)7-4-15-31-16-13-22(26(19-31)29(33)34)8-11-28(32)24-12-14-30-27-10-9-23(35-2)18-25(24)27/h3,5-6,9-10,12,14,17-18,22,26,28,32H,4,7-8,11,13,15-16,19H2,1-2H3,(H,33,34)/t22-,26+,28-/m1/s1
• InChIKey: CDVZBTJPADTHPM-AEAGWUPHSA-N
• XLogP: 5.02
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid (CID 21347409) is (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCc4cccc(C)c4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid?

The InChIKey is CDVZBTJPADTHPM-AEAGWUPHSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-20-5-3-6-21(17-20)7-4-15-31-16-13-22(26(19-31)29(33)34)8-11-28(32)24-12-14-30-27-10-9-23(35-2)18-25(24)27/h3,5-6,9-10,12,14,17-18,22,26,28,32H,4,7-8,11,13,15-16,19H2,1-2H3,(H,33,34)/t22-,26+,28-/m1/s1.

What are the key properties of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid has a molecular weight of 476.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).