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

C29H31ClN2O4 — CID 70175259

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

2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70175259) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175259
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4ccc(Cl)cc4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H31ClN2O4/c1-36-24-9-10-27-26(18-24)25(12-14-31-27)28(33)11-6-21-13-16-32(19-22(21)17-29(34)35)15-2-3-20-4-7-23(30)8-5-20/h4-5,7-10,12,14,18,21-22,28,33H,6,11,13,15-17,19H2,1H3,(H,34,35)/t21?,22-,28?/m0/s1
• InChIKey: REDBYQCSIHTRCM-QICJACQXSA-N
• XLogP: 5.17
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70175259) is 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4ccc(Cl)cc4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is REDBYQCSIHTRCM-QICJACQXSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-36-24-9-10-27-26(18-24)25(12-14-31-27)28(33)11-6-21-13-16-32(19-22(21)17-29(34)35)15-2-3-20-4-7-23(30)8-5-20/h4-5,7-10,12,14,18,21-22,28,33H,6,11,13,15-17,19H2,1H3,(H,34,35)/t21?,22-,28?/m0/s1.

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

2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 507.03 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).