(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol

C28H36ClN3O3 — CID 20797708

About (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol (PubChem CID 20797708) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 20797708
• Molecular Formula: C28H36ClN3O3
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.24
• IUPAC Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCCCc4cccnc4)CC3)c2c1
• InChI: InChI=1S/C28H36ClN3O3/c1-35-22-7-8-25-23(17-22)27(24(29)19-31-25)26(34)9-10-28(20-33)11-15-32(16-12-28)14-3-2-5-21-6-4-13-30-18-21/h4,6-8,13,17-19,26,33-34H,2-3,5,9-12,14-16,20H2,1H3/t26-/m1/s1
• InChIKey: UTYUNQIQZDAQNC-AREMUKBSSA-N
• XLogP: 5.20
• TPSA: 78.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	5.20
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)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol (CID 20797708) is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCCCc4cccnc4)CC3)c2c1.

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

The InChIKey is UTYUNQIQZDAQNC-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-35-22-7-8-25-23(17-22)27(24(29)19-31-25)26(34)9-10-28(20-33)11-15-32(16-12-28)14-3-2-5-21-6-4-13-30-18-21/h4,6-8,13,17-19,26,33-34H,2-3,5,9-12,14-16,20H2,1H3/t26-/m1/s1.

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

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol has a molecular weight of 498.07 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(4-pyridin-3-ylbutyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).