(15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C30H20N2O4 — CID 126377538

About (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126377538) has the molecular formula C30H20N2O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126377538
• Molecular Formula: C30H20N2O4
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.14
• IUPAC Name: (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1
• InChI: InChI=1S/C30H20N2O4/c33-28-26-25-20-13-4-7-15-22(20)30(32(35)36,23-16-8-5-14-21(23)25)27(26)29(34)31(28)24-17-9-6-12-19(24)18-10-2-1-3-11-18/h1-17,25-27H/t25?,26-,27+,30?/m1/s1
• InChIKey: SISSFQLOJMWXMP-OVSCLSOGSA-N
• XLogP: 5.14
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126377538) is (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1.

What is the InChIKey of (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is SISSFQLOJMWXMP-OVSCLSOGSA-N. The full InChI is InChI=1S/C30H20N2O4/c33-28-26-25-20-13-4-7-15-22(20)30(32(35)36,23-16-8-5-14-21(23)25)27(26)29(34)31(28)24-17-9-6-12-19(24)18-10-2-1-3-11-18/h1-17,25-27H/t25?,26-,27+,30?/m1/s1.

What are the key properties of (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 472.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-1-nitro-17-(2-phenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126377538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).