4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide

C29H29N3O3 — CID 6391280

About 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide (PubChem CID 6391280) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 6391280
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C29H29N3O3/c1-19-6-10-21(11-7-19)15-25(30-28(34)23-12-8-20(2)9-13-23)29(35)31-16-22-14-24(18-31)26-4-3-5-27(33)32(26)17-22/h3-13,15,22,24H,14,16-18H2,1-2H3,(H,30,34)/b25-15-
• InChIKey: VDERJBHIFAHTBN-MYYYXRDXSA-N
• XLogP: 3.88
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide (CID 6391280) is 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

The InChIKey is VDERJBHIFAHTBN-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-6-10-21(11-7-19)15-25(30-28(34)23-12-8-20(2)9-13-23)29(35)31-16-22-14-24(18-31)26-4-3-5-27(33)32(26)17-22/h3-13,15,22,24H,14,16-18H2,1-2H3,(H,30,34)/b25-15-.

What are the key properties of 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide?

4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(Z)-1-(4-methylphenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 6391280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).