[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol

C27H35ClN4O2 — CID 22468478

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol (PubChem CID 22468478) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol
• PubChem CID: 22468478
• Molecular Formula: C27H35ClN4O2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.24
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CCCCc4cnccn4)CC3)c2c1
• InChI: InChI=1S/C27H35ClN4O2/c1-34-22-7-8-26-24(17-22)23(25(28)19-31-26)6-4-9-27(20-33)10-15-32(16-11-27)14-3-2-5-21-18-29-12-13-30-21/h7-8,12-13,17-19,33H,2-6,9-11,14-16,20H2,1H3
• InChIKey: GXVCVBKPBACDHN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.06
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol (CID 22468478) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CCCCc4cnccn4)CC3)c2c1.

What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol?

The InChIKey is GXVCVBKPBACDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-34-22-7-8-26-24(17-22)23(25(28)19-31-26)6-4-9-27(20-33)10-15-32(16-11-27)14-3-2-5-21-18-29-12-13-30-21/h7-8,12-13,17-19,33H,2-6,9-11,14-16,20H2,1H3.

What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol?

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol has a molecular weight of 483.06 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22468478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).