3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

C31H27N3O6 — CID 20857253

About 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 20857253) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
• PubChem CID: 20857253
• Molecular Formula: C31H27N3O6
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
• SMILES: COc1ccc(C(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)cc1
• InChI: InChI=1S/C31H27N3O6/c1-39-24-12-9-22(10-13-24)28(35)20-33-27-18-23(29(36)32-16-15-21-6-3-2-4-7-21)11-14-26(27)30(37)34(31(33)38)19-25-8-5-17-40-25/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,36)
• InChIKey: YLNSOONYMLMKQE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 112.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

The IUPAC name of 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 20857253) is 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

The canonical SMILES for 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is COc1ccc(C(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)cc1.

What is the InChIKey of 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

The InChIKey is YLNSOONYMLMKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-39-24-12-9-22(10-13-24)28(35)20-33-27-18-23(29(36)32-16-15-21-6-3-2-4-7-21)11-14-26(27)30(37)34(31(33)38)19-25-8-5-17-40-25/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,36).

What are the key properties of 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 20857253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).