N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C33H31ClN4O5 — CID 3661264

About N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 3661264) has the molecular formula C33H31ClN4O5 and a molecular weight of 599.09 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 3661264
• Molecular Formula: C33H31ClN4O5
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.20
• IUPAC Name: N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C33H31ClN4O5/c1-42-26-13-22(14-27(16-26)43-2)33(41)36-28-15-21(32(40)35-25-9-7-24(34)8-10-25)6-11-30(28)37-17-20-12-23(19-37)29-4-3-5-31(39)38(29)18-20/h3-11,13-16,20,23H,12,17-19H2,1-2H3,(H,35,40)(H,36,41)
• InChIKey: PZALKUHCFRDUCY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 3661264) is N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COc1cc(OC)cc(C(=O)Nc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is PZALKUHCFRDUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O5/c1-42-26-13-22(14-27(16-26)43-2)33(41)36-28-15-21(32(40)35-25-9-7-24(34)8-10-25)6-11-30(28)37-17-20-12-23(19-37)29-4-3-5-31(39)38(29)18-20/h3-11,13-16,20,23H,12,17-19H2,1-2H3,(H,35,40)(H,36,41).

What are the key properties of N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 599.09 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 3661264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).