N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide

C32H22N4O6 — CID 126147321

About N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide

N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide (PubChem CID 126147321) has the molecular formula C32H22N4O6 and a molecular weight of 558.55 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
• PubChem CID: 126147321
• Molecular Formula: C32H22N4O6
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.15
• IUPAC Name: N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cc([N+](=O)[O-])ccc1O
• InChI: InChI=1S/C32H22N4O6/c37-25-15-14-19(36(41)42)16-22(25)29(38)34-33-17-32-23-12-6-4-10-20(23)26(21-11-5-7-13-24(21)32)27-28(32)31(40)35(30(27)39)18-8-2-1-3-9-18/h1-17,26-28,37H,(H,34,38)/b33-17-/t26?,27-,28-,32?/m0/s1
• InChIKey: LERQIBXKPBLKIG-NXAXEASBSA-N
• XLogP: 4.27
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?

The IUPAC name of N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide (CID 126147321) is N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide.

What is the SMILES notation for N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?

The canonical SMILES for N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cc([N+](=O)[O-])ccc1O.

What is the InChIKey of N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?

The InChIKey is LERQIBXKPBLKIG-NXAXEASBSA-N. The full InChI is InChI=1S/C32H22N4O6/c37-25-15-14-19(36(41)42)16-22(25)29(38)34-33-17-32-23-12-6-4-10-20(23)26(21-11-5-7-13-24(21)32)27-28(32)31(40)35(30(27)39)18-8-2-1-3-9-18/h1-17,26-28,37H,(H,34,38)/b33-17-/t26?,27-,28-,32?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?

N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide has a molecular weight of 558.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 126147321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).