1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone

C34H49BrN4O3 — CID 172596148

About 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone

1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone (PubChem CID 172596148) has the molecular formula C34H49BrN4O3 and a molecular weight of 641.70 g/mol. Its IUPAC name is 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone
• PubChem CID: 172596148
• Molecular Formula: C34H49BrN4O3
• Molecular Weight: 641.70 g/mol
• Exact Mass: 640.30
• IUPAC Name: 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone
• SMILES: CCCCCCC(C)(CCCC)COc1nc(N2CC(C(C)=O)C(C(C)=O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C34H49BrN4O3/c1-8-10-12-13-15-34(7,14-11-9-2)20-42-33-37-29-17-28(35)31-25(16-21(3)22(4)36-31)30(29)32(38-33)39-18-26(23(5)40)27(19-39)24(6)41/h16-17,21-22,26-27H,8-15,18-20H2,1-7H3
• InChIKey: KGDBWXCPFURTLM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone?

The IUPAC name of 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone (CID 172596148) is 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone.

What is the SMILES notation for 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone?

The canonical SMILES for 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone is CCCCCCC(C)(CCCC)COc1nc(N2CC(C(C)=O)C(C(C)=O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3.

What is the InChIKey of 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone?

The InChIKey is KGDBWXCPFURTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49BrN4O3/c1-8-10-12-13-15-34(7,14-11-9-2)20-42-33-37-29-17-28(35)31-25(16-21(3)22(4)36-31)30(29)32(38-33)39-18-26(23(5)40)27(19-39)24(6)41/h16-17,21-22,26-27H,8-15,18-20H2,1-7H3.

What are the key properties of 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone?

1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone has a molecular weight of 641.70 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-acetyl-1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 172596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).