2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide

C29H39N5O4 — CID 24965442

About 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide

2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 24965442) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
• PubChem CID: 24965442
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
• SMILES: COc1cc(OC)cc(-c2nc3ccc(N4CCCN(C(C)C)CC4)cc3c(=O)n2CC(=O)NC(C)C)c1
• InChI: InChI=1S/C29H39N5O4/c1-19(2)30-27(35)18-34-28(21-14-23(37-5)17-24(15-21)38-6)31-26-9-8-22(16-25(26)29(34)36)33-11-7-10-32(12-13-33)20(3)4/h8-9,14-17,19-20H,7,10-13,18H2,1-6H3,(H,30,35)
• InChIKey: MLAKHSBFJJPIJK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide (CID 24965442) is 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide is COc1cc(OC)cc(-c2nc3ccc(N4CCCN(C(C)C)CC4)cc3c(=O)n2CC(=O)NC(C)C)c1.

What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?

The InChIKey is MLAKHSBFJJPIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-19(2)30-27(35)18-34-28(21-14-23(37-5)17-24(15-21)38-6)31-26-9-8-22(16-25(26)29(34)36)33-11-7-10-32(12-13-33)20(3)4/h8-9,14-17,19-20H,7,10-13,18H2,1-6H3,(H,30,35).

What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?

2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 521.66 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 24965442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).