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

C28H32N6O4 — CID 50774891

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

N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774891) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774891
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccc(N4CCCC4=O)cc3)nc12
• InChI: InChI=1S/C28H32N6O4/c1-4-13-32-26(37)22-12-9-20(25(36)29-16-18(2)3)15-23(22)34-27(32)30-33(28(34)38)17-19-7-10-21(11-8-19)31-14-5-6-24(31)35/h7-12,15,18H,4-6,13-14,16-17H2,1-3H3,(H,29,36)
• InChIKey: ZYXBKGVXMUYVEJ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 110.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774891) is N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccc(N4CCCC4=O)cc3)nc12.

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

The InChIKey is ZYXBKGVXMUYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-4-13-32-26(37)22-12-9-20(25(36)29-16-18(2)3)15-23(22)34-27(32)30-33(28(34)38)17-19-7-10-21(11-8-19)31-14-5-6-24(31)35/h7-12,15,18H,4-6,13-14,16-17H2,1-3H3,(H,29,36).

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

N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).