4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C30H32N4O6 — CID 50793413

About 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 50793413) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 50793413
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: COc1cc2c(=O)n(Cc3ccc(C(=O)NC(C)C)cc3)c(=O)n(CC(=O)Nc3ccccc3C)c2cc1OC
• InChI: InChI=1S/C30H32N4O6/c1-18(2)31-28(36)21-12-10-20(11-13-21)16-34-29(37)22-14-25(39-4)26(40-5)15-24(22)33(30(34)38)17-27(35)32-23-9-7-6-8-19(23)3/h6-15,18H,16-17H2,1-5H3,(H,31,36)(H,32,35)
• InChIKey: AMSUKWWCMGHBNT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 50793413) is 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is COc1cc2c(=O)n(Cc3ccc(C(=O)NC(C)C)cc3)c(=O)n(CC(=O)Nc3ccccc3C)c2cc1OC.

What is the InChIKey of 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is AMSUKWWCMGHBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-18(2)31-28(36)21-12-10-20(11-13-21)16-34-29(37)22-14-25(39-4)26(40-5)15-24(22)33(30(34)38)17-27(35)32-23-9-7-6-8-19(23)3/h6-15,18H,16-17H2,1-5H3,(H,31,36)(H,32,35).

What are the key properties of 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 544.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6,7-dimethoxy-1-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 50793413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).