N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide

C33H23N5O8 — CID 126187986

About N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide

N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide (PubChem CID 126187986) has the molecular formula C33H23N5O8 and a molecular weight of 617.57 g/mol. Its IUPAC name is N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide
• PubChem CID: 126187986
• Molecular Formula: C33H23N5O8
• Molecular Weight: 617.57 g/mol
• Exact Mass: 617.15
• IUPAC Name: N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)c4cccc([N+](=O)[O-])c4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C33H23N5O8/c1-46-26-16-20(38(44)45)13-14-25(26)36-31(40)28-27-21-9-2-4-11-23(21)33(29(28)32(36)41,24-12-5-3-10-22(24)27)17-34-35-30(39)18-7-6-8-19(15-18)37(42)43/h2-17,27-29H,1H3,(H,35,39)/b34-17-/t27?,28-,29+,33?/m0/s1
• InChIKey: FIAPYQUEONXSFN-HRNHFPMHSA-N
• XLogP: 4.48
• TPSA: 174.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide?

The IUPAC name of N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide (CID 126187986) is N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide.

What is the SMILES notation for N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide?

The canonical SMILES for N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)c4cccc([N+](=O)[O-])c4)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide?

The InChIKey is FIAPYQUEONXSFN-HRNHFPMHSA-N. The full InChI is InChI=1S/C33H23N5O8/c1-46-26-16-20(38(44)45)13-14-25(26)36-31(40)28-27-21-9-2-4-11-23(21)33(29(28)32(36)41,24-12-5-3-10-22(24)27)17-34-35-30(39)18-7-6-8-19(15-18)37(42)43/h2-17,27-29H,1H3,(H,35,39)/b34-17-/t27?,28-,29+,33?/m0/s1.

What are the key properties of N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide?

N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide has a molecular weight of 617.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19S)-17-(2-methoxy-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]-3-nitrobenzamide is sourced from PubChem (CID 126187986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).