1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol

C33H35BrCl2N2O2 — CID 15947496

About 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol (PubChem CID 15947496) has the molecular formula C33H35BrCl2N2O2 and a molecular weight of 642.47 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol.

Molecular Properties

• Compound Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol
• PubChem CID: 15947496
• Molecular Formula: C33H35BrCl2N2O2
• Molecular Weight: 642.47 g/mol
• Exact Mass: 640.13
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol
• SMILES: COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)c(Cl)c1)C(O)(CCCCN1CCCCC1)c1ccccc1
• InChI: InChI=1S/C33H35BrCl2N2O2/c1-40-32-27(21-24-20-26(34)13-15-30(24)37-32)31(23-12-14-28(35)29(36)22-23)33(39,25-10-4-2-5-11-25)16-6-9-19-38-17-7-3-8-18-38/h2,4-5,10-15,20-22,31,39H,3,6-9,16-19H2,1H3
• InChIKey: SKRYJHIJYJZGAM-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.47
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol?

The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol (CID 15947496) is 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol.

What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol?

The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)c(Cl)c1)C(O)(CCCCN1CCCCC1)c1ccccc1.

What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol?

The InChIKey is SKRYJHIJYJZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrCl2N2O2/c1-40-32-27(21-24-20-26(34)13-15-30(24)37-32)31(23-12-14-28(35)29(36)22-23)33(39,25-10-4-2-5-11-25)16-6-9-19-38-17-7-3-8-18-38/h2,4-5,10-15,20-22,31,39H,3,6-9,16-19H2,1H3.

What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol?

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol has a molecular weight of 642.47 g/mol, XLogP of 8.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol is sourced from PubChem (CID 15947496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).