N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide

C33H38N4O4 — CID 23853655

About N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide

N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide (PubChem CID 23853655) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
• PubChem CID: 23853655
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cc(C(=O)N3CC(C)CC(C)C3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C33H38N4O4/c1-21-13-22(2)17-36(16-21)33(40)25-9-12-30(28(15-25)34-32(39)24-7-10-27(41-3)11-8-24)35-18-23-14-26(20-35)29-5-4-6-31(38)37(29)19-23/h4-12,15,21-23,26H,13-14,16-20H2,1-3H3,(H,34,39)
• InChIKey: RQHCWEHDIMFXIT-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

The IUPAC name of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide (CID 23853655) is N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(C(=O)N3CC(C)CC(C)C3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

The InChIKey is RQHCWEHDIMFXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-21-13-22(2)17-36(16-21)33(40)25-9-12-30(28(15-25)34-32(39)24-7-10-27(41-3)11-8-24)35-18-23-14-26(20-35)29-5-4-6-31(38)37(29)19-23/h4-12,15,21-23,26H,13-14,16-20H2,1-3H3,(H,34,39).

What are the key properties of N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide has a molecular weight of 554.69 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23853655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).