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

C28H34N6O4 — CID 50775691

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

N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775691) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775691
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nn(CC(=O)NCc4ccc(C)cc4)c(=O)n3c2c1
• InChI: InChI=1S/C28H34N6O4/c1-6-19(5)30-25(36)21-11-12-22-23(13-21)34-27(32(26(22)37)15-17(2)3)31-33(28(34)38)16-24(35)29-14-20-9-7-18(4)8-10-20/h7-13,17,19H,6,14-16H2,1-5H3,(H,29,35)(H,30,36)
• InChIKey: YVARGTXXLUERHE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775691) is N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nn(CC(=O)NCc4ccc(C)cc4)c(=O)n3c2c1.

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

The InChIKey is YVARGTXXLUERHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-6-19(5)30-25(36)21-11-12-22-23(13-21)34-27(32(26(22)37)15-17(2)3)31-33(28(34)38)16-24(35)29-14-20-9-7-18(4)8-10-20/h7-13,17,19H,6,14-16H2,1-5H3,(H,29,35)(H,30,36).

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

N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).