N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide

C30H30N4O4 — CID 54774886

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide (PubChem CID 54774886) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide
• PubChem CID: 54774886
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1C(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N1C(=O)C2C3C=CC(C3)C2C1=O
• InChI: InChI=1S/C30H30N4O4/c1-17-9-7-8-12-22(17)23(33-28(36)25-19-13-14-20(15-19)26(25)29(33)37)16-24(35)31-27-18(2)32(3)34(30(27)38)21-10-5-4-6-11-21/h4-14,19-20,23,25-26H,15-16H2,1-3H3,(H,31,35)
• InChIKey: CHBTWXXNAKTFAP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide (CID 54774886) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide is Cc1ccccc1C(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N1C(=O)C2C3C=CC(C3)C2C1=O.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide?

The InChIKey is CHBTWXXNAKTFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-17-9-7-8-12-22(17)23(33-28(36)25-19-13-14-20(15-19)26(25)29(33)37)16-24(35)31-27-18(2)32(3)34(30(27)38)21-10-5-4-6-11-21/h4-14,19-20,23,25-26H,15-16H2,1-3H3,(H,31,35).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide has a molecular weight of 510.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 54774886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).