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

C33H36N4O5 — CID 46247676

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

4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 46247676) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
• PubChem CID: 46247676
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
• SMILES: COc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)N(C)C3CCCCC3)c2=O)cc1
• InChI: InChI=1S/C33H36N4O5/c1-35(26-11-4-3-5-12-26)30(38)22-36-28-14-8-7-13-27(28)32(40)37(33(36)41)21-23-16-18-24(19-17-23)31(39)34-20-25-10-6-9-15-29(25)42-2/h6-10,13-19,26H,3-5,11-12,20-22H2,1-2H3,(H,34,39)
• InChIKey: SWQYOFJPOOOCPS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide (CID 46247676) is 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide.

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

The canonical SMILES for 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)N(C)C3CCCCC3)c2=O)cc1.

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

The InChIKey is SWQYOFJPOOOCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-35(26-11-4-3-5-12-26)30(38)22-36-28-14-8-7-13-27(28)32(40)37(33(36)41)21-23-16-18-24(19-17-23)31(39)34-20-25-10-6-9-15-29(25)42-2/h6-10,13-19,26H,3-5,11-12,20-22H2,1-2H3,(H,34,39).

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

4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 568.67 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 46247676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).