2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

C32H20Cl2N4O5 — CID 126035881

About 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (PubChem CID 126035881) has the molecular formula C32H20Cl2N4O5 and a molecular weight of 611.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• PubChem CID: 126035881
• Molecular Formula: C32H20Cl2N4O5
• Molecular Weight: 611.44 g/mol
• Exact Mass: 610.08
• IUPAC Name: 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H20Cl2N4O5/c33-17-9-14-22(25(34)15-17)29(39)36-35-16-32-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)32)27-28(32)31(41)37(30(27)40)18-10-12-19(13-11-18)38(42)43/h1-16,26-28H,(H,36,39)/b35-16-/t26?,27-,28+,32?/m1/s1
• InChIKey: AYVXXWYPLDQEOX-RQDBVZEMSA-N
• XLogP: 5.87
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.44
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (CID 126035881) is 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The InChIKey is AYVXXWYPLDQEOX-RQDBVZEMSA-N. The full InChI is InChI=1S/C32H20Cl2N4O5/c33-17-9-14-22(25(34)15-17)29(39)36-35-16-32-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)32)27-28(32)31(41)37(30(27)40)18-10-12-19(13-11-18)38(42)43/h1-16,26-28H,(H,36,39)/b35-16-/t26?,27-,28+,32?/m1/s1.

What are the key properties of 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide has a molecular weight of 611.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 126035881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).