(3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione

C32H24N2O3 — CID 6582706

About (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione

(3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione (PubChem CID 6582706) has the molecular formula C32H24N2O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione.

Molecular Properties

• Compound Name: (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
• PubChem CID: 6582706
• Molecular Formula: C32H24N2O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.18
• IUPAC Name: (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccc5ccccc5c4C=C[C@H]32)cc1
• InChI: InChI=1S/C32H24N2O3/c1-19-11-14-22(15-12-19)33-31(36)27-26-18-16-24-23-10-6-5-7-20(23)13-17-25(24)34(26)29(28(27)32(33)37)30(35)21-8-3-2-4-9-21/h2-18,26-29H,1H3/t26-,27+,28-,29+/m1/s1
• InChIKey: XRMGIPUNQCJPDW-AIQXTLEGSA-N
• XLogP: 5.42
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

The IUPAC name of (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione (CID 6582706) is (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione.

What is the SMILES notation for (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

The canonical SMILES for (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccc5ccccc5c4C=C[C@H]32)cc1.

What is the InChIKey of (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

The InChIKey is XRMGIPUNQCJPDW-AIQXTLEGSA-N. The full InChI is InChI=1S/C32H24N2O3/c1-19-11-14-22(15-12-19)33-31(36)27-26-18-16-24-23-10-6-5-7-20(23)13-17-25(24)34(26)29(28(27)32(33)37)30(35)21-8-3-2-4-9-21/h2-18,26-29H,1H3/t26-,27+,28-,29+/m1/s1.

What are the key properties of (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

(3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione has a molecular weight of 484.56 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione is sourced from PubChem (CID 6582706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).