3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C29H37ClN2O4S — CID 139999828

About 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 139999828) has the molecular formula C29H37ClN2O4S and a molecular weight of 545.15 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 139999828
• Molecular Formula: C29H37ClN2O4S
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCCc4sccc4Cl)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H37ClN2O4S/c1-36-22-7-8-26-24(18-22)23(11-14-31-26)27(33)9-5-20-12-16-32(19-21(20)6-10-29(34)35)15-3-2-4-28-25(30)13-17-37-28/h7-8,11,13-14,17-18,20-21,27,33H,2-6,9-10,12,15-16,19H2,1H3,(H,34,35)/t20?,21-,27?/m0/s1
• InChIKey: OUNVITMDQIPTMQ-NOSKCJGJSA-N
• XLogP: 6.60
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	6.60
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-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 139999828) is 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCCc4sccc4Cl)C[C@@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is OUNVITMDQIPTMQ-NOSKCJGJSA-N. The full InChI is InChI=1S/C29H37ClN2O4S/c1-36-22-7-8-26-24(18-22)23(11-14-31-26)27(33)9-5-20-12-16-32(19-21(20)6-10-29(34)35)15-3-2-4-28-25(30)13-17-37-28/h7-8,11,13-14,17-18,20-21,27,33H,2-6,9-10,12,15-16,19H2,1H3,(H,34,35)/t20?,21-,27?/m0/s1.

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

3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 545.15 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 139999828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).