N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H32N6O4 — CID 50775712

About N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775712) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775712
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)N(C)c3ccccc3)nc12
• InChI: InChI=1S/C28H32N6O4/c1-3-16-32-26(37)22-15-14-19(25(36)29-20-10-6-4-7-11-20)17-23(22)34-27(32)30-33(28(34)38)18-24(35)31(2)21-12-8-5-9-13-21/h5,8-9,12-15,17,20H,3-4,6-7,10-11,16,18H2,1-2H3,(H,29,36)
• InChIKey: KLRMGTQCSJZGDY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 110.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775712) is N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)N(C)c3ccccc3)nc12.

What is the InChIKey of N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is KLRMGTQCSJZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-3-16-32-26(37)22-15-14-19(25(36)29-20-10-6-4-7-11-20)17-23(22)34-27(32)30-33(28(34)38)18-24(35)31(2)21-12-8-5-9-13-21/h5,8-9,12-15,17,20H,3-4,6-7,10-11,16,18H2,1-2H3,(H,29,36).

What are the key properties of N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).