N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H33N5O3 — CID 50775173

About N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775173) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775173
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)c1
• InChI: InChI=1S/C28H33N5O3/c1-18(2)13-14-31-26(35)23-12-11-21(25(34)29-22-9-4-5-10-22)16-24(23)33-27(31)30-32(28(33)36)17-20-8-6-7-19(3)15-20/h6-8,11-12,15-16,18,22H,4-5,9-10,13-14,17H2,1-3H3,(H,29,34)
• InChIKey: GYJGXLMMHRIBID-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775173) is N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)c1.

What is the InChIKey of N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is GYJGXLMMHRIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-18(2)13-14-31-26(35)23-12-11-21(25(34)29-22-9-4-5-10-22)16-24(23)33-27(31)30-32(28(33)36)17-20-8-6-7-19(3)15-20/h6-8,11-12,15-16,18,22H,4-5,9-10,13-14,17H2,1-3H3,(H,29,34).

What are the key properties of N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).