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

C27H36N6O4 — CID 50774879

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

N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774879) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774879
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)n1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)NC3CCCCC3)nc12
• InChI: InChI=1S/C27H36N6O4/c1-17(2)32-25(36)21-14-13-18(24(35)29-20-11-7-4-8-12-20)15-22(21)33-26(32)30-31(27(33)37)16-23(34)28-19-9-5-3-6-10-19/h13-15,17,19-20H,3-12,16H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: LGAOADGJDLAMEW-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774879) is N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)n1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)NC3CCCCC3)nc12.

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

The InChIKey is LGAOADGJDLAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-17(2)32-25(36)21-14-13-18(24(35)29-20-11-7-4-8-12-20)15-22(21)33-26(32)30-31(27(33)37)16-23(34)28-19-9-5-3-6-10-19/h13-15,17,19-20H,3-12,16H2,1-2H3,(H,28,34)(H,29,35).

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

N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).