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

C30H30FN3O3 — CID 70175649

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

2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70175649) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175649
• Molecular Formula: C30H30FN3O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccc(F)c4C#N)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H30FN3O3/c1-37-25-10-11-29-26(18-25)23(12-14-33-29)6-2-5-21-13-16-34(20-24(21)17-30(35)36)15-4-8-22-7-3-9-28(31)27(22)19-32/h3,7,9-12,14,18,21,24H,2,5-6,13,15-17,20H2,1H3,(H,35,36)/t21-,24+/m1/s1
• InChIKey: TZTARVRSXCKGQY-QPPBQGQZSA-N
• XLogP: 5.04
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70175649) is 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccc(F)c4C#N)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is TZTARVRSXCKGQY-QPPBQGQZSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-37-25-10-11-29-26(18-25)23(12-14-33-29)6-2-5-21-13-16-34(20-24(21)17-30(35)36)15-4-8-22-7-3-9-28(31)27(22)19-32/h3,7,9-12,14,18,21,24H,2,5-6,13,15-17,20H2,1H3,(H,35,36)/t21-,24+/m1/s1.

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

2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 499.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).