2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C35H40N4O4 — CID 46892741

About 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 46892741) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 46892741
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: Cc1ccc(N2C(=O)N(CC(=O)Nc3c(C(C)C)cccc3C(C)C)C(=O)C23CCN(C(=O)c2ccccc2)CC3)cc1
• InChI: InChI=1S/C35H40N4O4/c1-23(2)28-12-9-13-29(24(3)4)31(28)36-30(40)22-38-33(42)35(39(34(38)43)27-16-14-25(5)15-17-27)18-20-37(21-19-35)32(41)26-10-7-6-8-11-26/h6-17,23-24H,18-22H2,1-5H3,(H,36,40)
• InChIKey: QQNIGLLBHXDBPS-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 46892741) is 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is Cc1ccc(N2C(=O)N(CC(=O)Nc3c(C(C)C)cccc3C(C)C)C(=O)C23CCN(C(=O)c2ccccc2)CC3)cc1.

What is the InChIKey of 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is QQNIGLLBHXDBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-23(2)28-12-9-13-29(24(3)4)31(28)36-30(40)22-38-33(42)35(39(34(38)43)27-16-14-25(5)15-17-27)18-20-37(21-19-35)32(41)26-10-7-6-8-11-26/h6-17,23-24H,18-22H2,1-5H3,(H,36,40).

What are the key properties of 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 580.73 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-benzoyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 46892741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).