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

C33H26N2O3 — CID 124796521

About (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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 124796521) has the molecular formula C33H26N2O3 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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: 124796521
• Molecular Formula: C33H26N2O3
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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)c(C)c1
• InChI: InChI=1S/C33H26N2O3/c1-19-12-15-25(20(2)18-19)35-32(37)28-27-17-14-24-23-11-7-6-8-21(23)13-16-26(24)34(27)30(29(28)33(35)38)31(36)22-9-4-3-5-10-22/h3-18,27-30H,1-2H3/t27-,28-,29-,30-/m0/s1
• InChIKey: UYDRRVYKOISVMA-KRCBVYEFSA-N
• XLogP: 5.73
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.73
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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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 124796521) is (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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)c(C)c1.

What is the InChIKey of (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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 UYDRRVYKOISVMA-KRCBVYEFSA-N. The full InChI is InChI=1S/C33H26N2O3/c1-19-12-15-25(20(2)18-19)35-32(37)28-27-17-14-24-23-11-7-6-8-21(23)13-16-26(24)34(27)30(29(28)33(35)38)31(36)22-9-4-3-5-10-22/h3-18,27-30H,1-2H3/t27-,28-,29-,30-/m0/s1.

What are the key properties of (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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 498.58 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-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 124796521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).