3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide

C28H29N3O4 — CID 73134133

About 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide

3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide (PubChem CID 73134133) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide
• PubChem CID: 73134133
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide
• SMILES: COCCC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C28H29N3O4/c1-35-14-13-26(32)29-24-11-12-25-23-15-19(17-31(25)28(24)34)16-30(18-23)27(33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,19,23H,13-18H2,1H3,(H,29,32)
• InChIKey: TUUGVCKIOYDGSK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

The IUPAC name of 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide (CID 73134133) is 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide.

What is the SMILES notation for 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

The canonical SMILES for 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide is COCCC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

The InChIKey is TUUGVCKIOYDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-35-14-13-26(32)29-24-11-12-25-23-15-19(17-31(25)28(24)34)16-30(18-23)27(33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,19,23H,13-18H2,1H3,(H,29,32).

What are the key properties of 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide has a molecular weight of 471.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide is sourced from PubChem (CID 73134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).