N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide

C32H20Cl2N4O6 — CID 126061246

About N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide

N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide (PubChem CID 126061246) has the molecular formula C32H20Cl2N4O6 and a molecular weight of 627.44 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide
• PubChem CID: 126061246
• Molecular Formula: C32H20Cl2N4O6
• Molecular Weight: 627.44 g/mol
• Exact Mass: 626.08
• IUPAC Name: N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12)c1cc([N+](=O)[O-])ccc1O
• InChI: InChI=1S/C32H20Cl2N4O6/c33-16-9-11-24(23(34)13-16)37-30(41)27-26-18-5-1-3-7-21(18)32(28(27)31(37)42,22-8-4-2-6-19(22)26)15-35-36-29(40)20-14-17(38(43)44)10-12-25(20)39/h1-15,26-28,39H,(H,36,40)/b35-15-/t26?,27-,28-,32?/m0/s1
• InChIKey: GXIZMKXPSCZUFT-GCPRFGKESA-N
• XLogP: 5.57
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.44
LogP ≤ 5	5.57
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)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide?

The IUPAC name of N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide (CID 126061246) is N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide.

What is the SMILES notation for N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide?

The canonical SMILES for N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12)c1cc([N+](=O)[O-])ccc1O.

What is the InChIKey of N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide?

The InChIKey is GXIZMKXPSCZUFT-GCPRFGKESA-N. The full InChI is InChI=1S/C32H20Cl2N4O6/c33-16-9-11-24(23(34)13-16)37-30(41)27-26-18-5-1-3-7-21(18)32(28(27)31(37)42,22-8-4-2-6-19(22)26)15-35-36-29(40)20-14-17(38(43)44)10-12-25(20)39/h1-15,26-28,39H,(H,36,40)/b35-15-/t26?,27-,28-,32?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide?

N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide has a molecular weight of 627.44 g/mol, XLogP of 5.57, 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)-17-(2,4-dichlorophenyl)-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]-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 126061246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).