2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H34N6O4 — CID 50775767

About 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775767) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775767
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCc1ccccc1NC(=O)Cn1nc2n(CCC(C)C)c(=O)c3ccc(C(=O)NC(C)C)cc3n2c1=O
• InChI: InChI=1S/C28H34N6O4/c1-6-19-9-7-8-10-22(19)30-24(35)16-33-28(38)34-23-15-20(25(36)29-18(4)5)11-12-21(23)26(37)32(27(34)31-33)14-13-17(2)3/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,29,36)(H,30,35)
• InChIKey: LMKSRZJSWAQMRR-UHFFFAOYSA-N
• XLogP: 3.20
• 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	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775767) is 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCc1ccccc1NC(=O)Cn1nc2n(CCC(C)C)c(=O)c3ccc(C(=O)NC(C)C)cc3n2c1=O.

What is the InChIKey of 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

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

What are the key properties of 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).