N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C29H41N5O4 — CID 75547448

About N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75547448) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 75547448
• Molecular Formula: C29H41N5O4
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.32
• IUPAC Name: N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cc1ccc(C(=O)CN2NC3N(CCC(C)C)C(=O)C4CCC(C(=O)NC5CCCC5)CC4N3C2=O)cc1
• InChI: InChI=1S/C29H41N5O4/c1-18(2)14-15-32-27(37)23-13-12-21(26(36)30-22-6-4-5-7-22)16-24(23)34-28(32)31-33(29(34)38)17-25(35)20-10-8-19(3)9-11-20/h8-11,18,21-24,28,31H,4-7,12-17H2,1-3H3,(H,30,36)
• InChIKey: ZFJLMCHYMKZPTH-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75547448) is N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(C(=O)CN2NC3N(CCC(C)C)C(=O)C4CCC(C(=O)NC5CCCC5)CC4N3C2=O)cc1.

What is the InChIKey of N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is ZFJLMCHYMKZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-18(2)14-15-32-27(37)23-13-12-21(26(36)30-22-6-4-5-7-22)16-24(23)34-28(32)31-33(29(34)38)17-25(35)20-10-8-19(3)9-11-20/h8-11,18,21-24,28,31H,4-7,12-17H2,1-3H3,(H,30,36).

What are the key properties of N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75547448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).