4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C29H37N5O3 — CID 74926280

About 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 74926280) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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: 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 74926280
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCC(C)NC(=O)C1CCC2C(=O)N(Cc3ccccc3)C3NN(Cc4ccccc4C)C(=O)N3C2C1
• InChI: InChI=1S/C29H37N5O3/c1-4-20(3)30-26(35)22-14-15-24-25(16-22)34-28(32(27(24)36)17-21-11-6-5-7-12-21)31-33(29(34)37)18-23-13-9-8-10-19(23)2/h5-13,20,22,24-25,28,31H,4,14-18H2,1-3H3,(H,30,35)
• InChIKey: PIUKCONKPLJCCW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 74926280) is 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)C1CCC2C(=O)N(Cc3ccccc3)C3NN(Cc4ccccc4C)C(=O)N3C2C1.

What is the InChIKey of 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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 PIUKCONKPLJCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-4-20(3)30-26(35)22-14-15-24-25(16-22)34-28(32(27(24)36)17-21-11-6-5-7-12-21)31-33(29(34)37)18-23-13-9-8-10-19(23)2/h5-13,20,22,24-25,28,31H,4,14-18H2,1-3H3,(H,30,35).

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

4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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 503.65 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-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 74926280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).