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

C34H55BrN4O2 — CID 172596217

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

1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane (PubChem CID 172596217) has the molecular formula C34H55BrN4O2 and a molecular weight of 631.74 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]-3-methylpiperidin-3-ol;ethane.

Molecular Properties

• Compound Name: 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane
• PubChem CID: 172596217
• Molecular Formula: C34H55BrN4O2
• Molecular Weight: 631.74 g/mol
• Exact Mass: 630.35
• IUPAC Name: 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane
• SMILES: CC.CCCCCCC(C)(CCCC)COc1nc(N2CCCC(C)(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C32H49BrN4O2.C2H6/c1-7-9-11-12-15-31(5,14-10-8-2)21-39-30-35-26-19-25(33)28-24(18-22(3)23(4)34-28)27(26)29(36-30)37-17-13-16-32(6,38)20-37;1-2/h18-19,22-23,38H,7-17,20-21H2,1-6H3;1-2H3
• InChIKey: KKVKRNPPIJOPRG-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	7.75
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]-3-methylpiperidin-3-ol;ethane?

The IUPAC name of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane (CID 172596217) is 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane.

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]-3-methylpiperidin-3-ol;ethane?

The canonical SMILES for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane is CC.CCCCCCC(C)(CCCC)COc1nc(N2CCCC(C)(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]-3-methylpiperidin-3-ol;ethane?

The InChIKey is KKVKRNPPIJOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49BrN4O2.C2H6/c1-7-9-11-12-15-31(5,14-10-8-2)21-39-30-35-26-19-25(33)28-24(18-22(3)23(4)34-28)27(26)29(36-30)37-17-13-16-32(6,38)20-37;1-2/h18-19,22-23,38H,7-17,20-21H2,1-6H3;1-2H3.

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]-3-methylpiperidin-3-ol;ethane?

1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane has a molecular weight of 631.74 g/mol, XLogP of 7.75, 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]-3-methylpiperidin-3-ol;ethane is sourced from PubChem (CID 172596217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).