1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol

C31H47BrN4O2 — CID 172596461

About 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol

1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol (PubChem CID 172596461) has the molecular formula C31H47BrN4O2 and a molecular weight of 587.65 g/mol. Its IUPAC name is 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
• PubChem CID: 172596461
• Molecular Formula: C31H47BrN4O2
• Molecular Weight: 587.65 g/mol
• Exact Mass: 586.29
• IUPAC Name: 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
• SMILES: CCCCCCC(C)(CCCC)COc1nc(N2CCCC(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C31H47BrN4O2/c1-6-8-10-11-15-31(5,14-9-7-2)20-38-30-34-26-18-25(32)28-24(17-21(3)22(4)33-28)27(26)29(35-30)36-16-12-13-23(37)19-36/h17-18,21-23,37H,6-16,19-20H2,1-5H3
• InChIKey: KXNGYSUFJQCCPL-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.34
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 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

The IUPAC name of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol (CID 172596461) is 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol.

What is the SMILES notation for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

The canonical SMILES for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol is CCCCCCC(C)(CCCC)COc1nc(N2CCCC(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3.

What is the InChIKey of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

The InChIKey is KXNGYSUFJQCCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47BrN4O2/c1-6-8-10-11-15-31(5,14-9-7-2)20-38-30-34-26-18-25(32)28-24(17-21(3)22(4)33-28)27(26)29(35-30)36-16-12-13-23(37)19-36/h17-18,21-23,37H,6-16,19-20H2,1-5H3.

What are the key properties of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol has a molecular weight of 587.65 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol is sourced from PubChem (CID 172596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).