4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide

C29H31N3O6 — CID 50793484

About 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide

4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 50793484) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 50793484
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C29H31N3O6/c1-36-15-7-14-30-27(33)22-12-10-21(11-13-22)19-32-28(34)23-16-25(37-2)26(38-3)17-24(23)31(29(32)35)18-20-8-5-4-6-9-20/h4-6,8-13,16-17H,7,14-15,18-19H2,1-3H3,(H,30,33)
• InChIKey: OPNGTEALNBUNPM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide (CID 50793484) is 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccccc3)c2=O)cc1.

What is the InChIKey of 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is OPNGTEALNBUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-36-15-7-14-30-27(33)22-12-10-21(11-13-22)19-32-28(34)23-16-25(37-2)26(38-3)17-24(23)31(29(32)35)18-20-8-5-4-6-9-20/h4-6,8-13,16-17H,7,14-15,18-19H2,1-3H3,(H,30,33).

What are the key properties of 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide?

4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 517.58 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 50793484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).