3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide

C28H30N4O7 — CID 46506259

About 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 46506259) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 46506259
• Molecular Formula: C28H30N4O7
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.21
• IUPAC Name: 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: COc1cc2c(=O)n(CCC(=O)NCc3ccco3)c(=O)n(CC(=O)Nc3c(C)cccc3C)c2cc1OC
• InChI: InChI=1S/C28H30N4O7/c1-17-7-5-8-18(2)26(17)30-25(34)16-32-21-14-23(38-4)22(37-3)13-20(21)27(35)31(28(32)36)11-10-24(33)29-15-19-9-6-12-39-19/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: OCSMMJCKHZUMJF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 133.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 46506259) is 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide is COc1cc2c(=O)n(CCC(=O)NCc3ccco3)c(=O)n(CC(=O)Nc3c(C)cccc3C)c2cc1OC.

What is the InChIKey of 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is OCSMMJCKHZUMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-17-7-5-8-18(2)26(17)30-25(34)16-32-21-14-23(38-4)22(37-3)13-20(21)27(35)31(28(32)36)11-10-24(33)29-15-19-9-6-12-39-19/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,29,33)(H,30,34).

What are the key properties of 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?

3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 534.57 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 46506259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).