(15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C31H19Cl2N3O4 — CID 92905812

About (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 92905812) has the molecular formula C31H19Cl2N3O4 and a molecular weight of 568.42 g/mol. Its IUPAC name is (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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: (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 92905812
• Molecular Formula: C31H19Cl2N3O4
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.08
• IUPAC Name: (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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(/C=N/c4cccc(Cl)c4Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H19Cl2N3O4/c32-21-12-7-13-22(28(21)33)34-16-31-19-10-3-1-8-17(19)25(18-9-2-4-11-20(18)31)26-27(31)30(38)35(29(26)37)23-14-5-6-15-24(23)36(39)40/h1-16,25-27H/b34-16+/t25?,26-,27-,31?/m1/s1
• InChIKey: XCIMKPQIABOVKQ-RSWGBYAASA-N
• XLogP: 6.85
• TPSA: 92.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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 (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 92905812) is (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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 (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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 (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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(/C=N/c4cccc(Cl)c4Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-].

What is the InChIKey of (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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 XCIMKPQIABOVKQ-RSWGBYAASA-N. The full InChI is InChI=1S/C31H19Cl2N3O4/c32-21-12-7-13-22(28(21)33)34-16-31-19-10-3-1-8-17(19)25(18-9-2-4-11-20(18)31)26-27(31)30(38)35(29(26)37)23-14-5-6-15-24(23)36(39)40/h1-16,25-27H/b34-16+/t25?,26-,27-,31?/m1/s1.

What are the key properties of (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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 568.42 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-1-[(2,3-dichlorophenyl)iminomethyl]-17-(2-nitrophenyl)-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 92905812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).