2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C29H35ClN2O3 — CID 70172549

About 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70172549) has the molecular formula C29H35ClN2O3 and a molecular weight of 495.06 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70172549
• Molecular Formula: C29H35ClN2O3
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4cccc(Cl)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H35ClN2O3/c1-35-26-10-11-28-27(19-26)23(12-14-31-28)8-3-7-22-13-16-32(20-24(22)18-29(33)34)15-4-6-21-5-2-9-25(30)17-21/h2,5,9-12,14,17,19,22,24H,3-4,6-8,13,15-16,18,20H2,1H3,(H,33,34)/t22-,24+/m1/s1
• InChIKey: OEOFMAVSHVAXNC-VWNXMTODSA-N
• XLogP: 6.27
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70172549) is 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4cccc(Cl)c4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is OEOFMAVSHVAXNC-VWNXMTODSA-N. The full InChI is InChI=1S/C29H35ClN2O3/c1-35-26-10-11-28-27(19-26)23(12-14-31-28)8-3-7-22-13-16-32(20-24(22)18-29(33)34)15-4-6-21-5-2-9-25(30)17-21/h2,5,9-12,14,17,19,22,24H,3-4,6-8,13,15-16,18,20H2,1H3,(H,33,34)/t22-,24+/m1/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 495.06 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).