N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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

C33H21N5O5 — CID 126184928

About N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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)-[(15R,19S)-17-(2-cyanophenyl)-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 126184928) has the molecular formula C33H21N5O5 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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)-[(15R,19S)-17-(2-cyanophenyl)-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: 126184928
• Molecular Formula: C33H21N5O5
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.15
• IUPAC Name: N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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: N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
• InChI: InChI=1S/C33H21N5O5/c34-17-20-8-1-6-15-26(20)37-31(40)28-27-22-11-2-4-13-24(22)33(29(28)32(37)41,25-14-5-3-12-23(25)27)18-35-36-30(39)19-9-7-10-21(16-19)38(42)43/h1-16,18,27-29H,(H,36,39)/b35-18-/t27?,28-,29-,33?/m0/s1
• InChIKey: LVGWFYCDFHMISQ-ZAROQNEASA-N
• XLogP: 4.43
• TPSA: 145.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
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-cyanophenyl)-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)-[(15R,19S)-17-(2-cyanophenyl)-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 126184928) is N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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)-[(15R,19S)-17-(2-cyanophenyl)-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)-[(15R,19S)-17-(2-cyanophenyl)-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 N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.

What is the InChIKey of N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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 LVGWFYCDFHMISQ-ZAROQNEASA-N. The full InChI is InChI=1S/C33H21N5O5/c34-17-20-8-1-6-15-26(20)37-31(40)28-27-22-11-2-4-13-24(22)33(29(28)32(37)41,25-14-5-3-12-23(25)27)18-35-36-30(39)19-9-7-10-21(16-19)38(42)43/h1-16,18,27-29H,(H,36,39)/b35-18-/t27?,28-,29-,33?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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)-[(15R,19S)-17-(2-cyanophenyl)-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 567.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19S)-17-(2-cyanophenyl)-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 126184928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).