3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C36H39N5O3S — CID 92907380

About 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 92907380) has the molecular formula C36H39N5O3S and a molecular weight of 621.81 g/mol. Its IUPAC name is 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 92907380
• Molecular Formula: C36H39N5O3S
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.28
• IUPAC Name: 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: CCN(CC)c1ccc(C(=O)Nc2cc(C(=O)Nc3ccccc3SC)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C36H39N5O3S/c1-4-39(5-2)28-16-13-25(14-17-28)35(43)38-30-20-26(36(44)37-29-9-6-7-11-33(29)45-3)15-18-32(30)40-21-24-19-27(23-40)31-10-8-12-34(42)41(31)22-24/h6-18,20,24,27H,4-5,19,21-23H2,1-3H3,(H,37,44)(H,38,43)/t24-,27+/m1/s1
• InChIKey: XMQOLTKTLHKMDZ-SQHAQQRYSA-N
• XLogP: 6.54
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 92907380) is 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is CCN(CC)c1ccc(C(=O)Nc2cc(C(=O)Nc3ccccc3SC)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is XMQOLTKTLHKMDZ-SQHAQQRYSA-N. The full InChI is InChI=1S/C36H39N5O3S/c1-4-39(5-2)28-16-13-25(14-17-28)35(43)38-30-20-26(36(44)37-29-9-6-7-11-33(29)45-3)15-18-32(30)40-21-24-19-27(23-40)31-10-8-12-34(42)41(31)22-24/h6-18,20,24,27H,4-5,19,21-23H2,1-3H3,(H,37,44)(H,38,43)/t24-,27+/m1/s1.

What are the key properties of 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 621.81 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(diethylamino)benzoyl]amino]-N-(2-methylsulfanylphenyl)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 92907380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).