3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid

C32H42N2O5 — CID 70176457

About 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid (PubChem CID 70176457) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70176457
• Molecular Formula: C32H42N2O5
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.31
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
• SMILES: COc1cccc(CCCCN2CCC(CC[C@H](O)c3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1
• InChI: InChI=1S/C32H42N2O5/c1-38-26-8-5-7-23(20-26)6-3-4-18-34-19-16-24(25(22-34)10-14-32(36)37)9-13-31(35)28-15-17-33-30-12-11-27(39-2)21-29(28)30/h5,7-8,11-12,15,17,20-21,24-25,31,35H,3-4,6,9-10,13-14,16,18-19,22H2,1-2H3,(H,36,37)/t24?,25?,31-/m0/s1
• InChIKey: JMXWKSFAFWSNAF-DKVSQIIISA-N
• XLogP: 5.89
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid (CID 70176457) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid is COc1cccc(CCCCN2CCC(CC[C@H](O)c3ccnc4ccc(OC)cc34)C(CCC(=O)O)C2)c1.

What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid?

The InChIKey is JMXWKSFAFWSNAF-DKVSQIIISA-N. The full InChI is InChI=1S/C32H42N2O5/c1-38-26-8-5-7-23(20-26)6-3-4-18-34-19-16-24(25(22-34)10-14-32(36)37)9-13-31(35)28-15-17-33-30-12-11-27(39-2)21-29(28)30/h5,7-8,11-12,15,17,20-21,24-25,31,35H,3-4,6,9-10,13-14,16,18-19,22H2,1-2H3,(H,36,37)/t24?,25?,31-/m0/s1.

What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid?

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid has a molecular weight of 534.70 g/mol, XLogP of 5.89, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70176457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).