2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C30H31N5O3 — CID 50775228

About 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775228) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775228
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4ccccc4C)nc23)cc1
• InChI: InChI=1S/C30H31N5O3/c1-19(2)16-31-27(36)23-13-14-25-26(15-23)35-29(33(28(25)37)17-22-11-9-20(3)10-12-22)32-34(30(35)38)18-24-8-6-5-7-21(24)4/h5-15,19H,16-18H2,1-4H3,(H,31,36)
• InChIKey: XLACFPCANACCIN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775228) is 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4ccccc4C)nc23)cc1.

What is the InChIKey of 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is XLACFPCANACCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19(2)16-31-27(36)23-13-14-25-26(15-23)35-29(33(28(25)37)17-22-11-9-20(3)10-12-22)32-34(30(35)38)18-24-8-6-5-7-21(24)4/h5-15,19H,16-18H2,1-4H3,(H,31,36).

What are the key properties of 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).