4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

C30H32N4O5 — CID 3702111

About 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (PubChem CID 3702111) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• PubChem CID: 3702111
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C30H32N4O5/c1-38-24-8-5-21(6-9-24)29(36)31-25-16-22(30(37)32-11-13-39-14-12-32)7-10-27(25)33-17-20-15-23(19-33)26-3-2-4-28(35)34(26)18-20/h2-10,16,20,23H,11-15,17-19H2,1H3,(H,31,36)
• InChIKey: MBMCWJSJGLYOOD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (CID 3702111) is 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The InChIKey is MBMCWJSJGLYOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-38-24-8-5-21(6-9-24)29(36)31-25-16-22(30(37)32-11-13-39-14-12-32)7-10-27(25)33-17-20-15-23(19-33)26-3-2-4-28(35)34(26)18-20/h2-10,16,20,23H,11-15,17-19H2,1H3,(H,31,36).

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

4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide has a molecular weight of 528.61 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is sourced from PubChem (CID 3702111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).