(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

C28H36N2O3S — CID 21346543

About (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 21346543) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• PubChem CID: 21346543
• Molecular Formula: C28H36N2O3S
• Molecular Weight: 480.67 g/mol
• Exact Mass: 480.24
• IUPAC Name: (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCCSc4ccccc4)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C28H36N2O3S/c1-33-23-9-10-27-26(18-23)25(12-14-29-27)28(32)11-8-21-13-16-30(19-22(21)20-31)15-5-17-34-24-6-3-2-4-7-24/h2-4,6-7,9-10,12,14,18,21-22,28,31-32H,5,8,11,13,15-17,19-20H2,1H3/t21?,22-,28-/m1/s1
• InChIKey: UIQCWLUTCWWTHR-TZFJXLEPSA-N
• XLogP: 5.17
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	5.17
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 (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The IUPAC name of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 21346543) is (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

What is the SMILES notation for (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The canonical SMILES for (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc([C@H](O)CCC3CCN(CCCSc4ccccc4)C[C@@H]3CO)c2c1.

What is the InChIKey of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The InChIKey is UIQCWLUTCWWTHR-TZFJXLEPSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-33-23-9-10-27-26(18-23)25(12-14-29-27)28(32)11-8-21-13-16-30(19-22(21)20-31)15-5-17-34-24-6-3-2-4-7-24/h2-4,6-7,9-10,12,14,18,21-22,28,31-32H,5,8,11,13,15-17,19-20H2,1H3/t21?,22-,28-/m1/s1.

What are the key properties of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 480.67 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 21346543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).