4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide

C32H26N4O4 — CID 46247673

About 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide

4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 46247673) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
• PubChem CID: 46247673
• Molecular Formula: C32H26N4O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.20
• IUPAC Name: 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
• SMILES: COc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1
• InChI: InChI=1S/C32H26N4O4/c1-40-29-13-7-4-9-25(29)19-34-30(37)23-16-14-22(15-17-23)20-36-31(38)27-11-5-6-12-28(27)35(32(36)39)21-26-10-3-2-8-24(26)18-33/h2-17H,19-21H2,1H3,(H,34,37)
• InChIKey: LSTXMIAOGRNQDC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide?

The IUPAC name of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide (CID 46247673) is 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1.

What is the InChIKey of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide?

The InChIKey is LSTXMIAOGRNQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-40-29-13-7-4-9-25(29)19-34-30(37)23-16-14-22(15-17-23)20-36-31(38)27-11-5-6-12-28(27)35(32(36)39)21-26-10-3-2-8-24(26)18-33/h2-17H,19-21H2,1H3,(H,34,37).

What are the key properties of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide?

4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 530.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 46247673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).