N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C30H45N5O3 — CID 75548170

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

N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75548170) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 75548170
• Molecular Formula: C30H45N5O3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.35
• IUPAC Name: N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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)c(CN2NC3N(CCC(C)C)C(=O)C4CCC(C(=O)NC5CCCCC5)CC4N3C2=O)c1
• InChI: InChI=1S/C30H45N5O3/c1-19(2)14-15-33-28(37)25-13-12-22(27(36)31-24-8-6-5-7-9-24)17-26(25)35-29(33)32-34(30(35)38)18-23-16-20(3)10-11-21(23)4/h10-11,16,19,22,24-26,29,32H,5-9,12-15,17-18H2,1-4H3,(H,31,36)
• InChIKey: SETRRNPIEQNYLR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75548170) is N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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)c(CN2NC3N(CCC(C)C)C(=O)C4CCC(C(=O)NC5CCCCC5)CC4N3C2=O)c1.

What is the InChIKey of N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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 SETRRNPIEQNYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O3/c1-19(2)14-15-33-28(37)25-13-12-22(27(36)31-24-8-6-5-7-9-24)17-26(25)35-29(33)32-34(30(35)38)18-23-16-20(3)10-11-21(23)4/h10-11,16,19,22,24-26,29,32H,5-9,12-15,17-18H2,1-4H3,(H,31,36).

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

N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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 523.72 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-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 75548170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).