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

C29H33FN2O2 — CID 69354022

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

[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol (PubChem CID 69354022) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol
• PubChem CID: 69354022
• Molecular Formula: C29H33FN2O2
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.25
• IUPAC Name: [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccc(C)cc4)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C29H33FN2O2/c1-21-5-7-22(8-6-21)4-3-16-32-17-14-23(24(19-32)20-33)9-11-28(30)26-13-15-31-29-12-10-25(34-2)18-27(26)29/h5-8,10,12-13,15,18,23-24,28,33H,9,11,14,16-17,19-20H2,1-2H3/t23-,24-,28+/m1/s1
• InChIKey: JFXXESGDDQPCDR-GKAFBRTNSA-N
• XLogP: 5.32
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	5.32
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 [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol?

The IUPAC name of [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol (CID 69354022) is [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol.

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

The canonical SMILES for [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4ccc(C)cc4)C[C@@H]3CO)c2c1.

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

The InChIKey is JFXXESGDDQPCDR-GKAFBRTNSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-21-5-7-22(8-6-21)4-3-16-32-17-14-23(24(19-32)20-33)9-11-28(30)26-13-15-31-29-12-10-25(34-2)18-27(26)29/h5-8,10,12-13,15,18,23-24,28,33H,9,11,14,16-17,19-20H2,1-2H3/t23-,24-,28+/m1/s1.

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

[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol has a molecular weight of 460.59 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol is sourced from PubChem (CID 69354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).