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

C30H33FN2O3 — CID 70173660

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 70173660) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
• PubChem CID: 70173660
• Molecular Formula: C30H33FN2O3
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.25
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H33FN2O3/c1-21-5-3-6-22(17-21)7-4-15-33-16-13-23(24(20-33)18-30(34)35)8-10-28(31)26-12-14-32-29-11-9-25(36-2)19-27(26)29/h3,5-6,9,11-12,14,17,19,23-24,28H,8,10,13,15-16,18,20H2,1-2H3,(H,34,35)/t23-,24+,28+/m1/s1
• InChIKey: VCYQFMOOEOUYCO-NYULUDCUSA-N
• XLogP: 5.81
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid (CID 70173660) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is VCYQFMOOEOUYCO-NYULUDCUSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-21-5-3-6-22(17-21)7-4-15-33-16-13-23(24(20-33)18-30(34)35)8-10-28(31)26-12-14-32-29-11-9-25(36-2)19-27(26)29/h3,5-6,9,11-12,14,17,19,23-24,28H,8,10,13,15-16,18,20H2,1-2H3,(H,34,35)/t23-,24+,28+/m1/s1.

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 488.60 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).