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

C33H24N4O6 — CID 126186008

About N-[(Z)-[(15R,19S)-17-(2-methoxyphenyl)-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-methoxyphenyl)-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 126186008) has the molecular formula C33H24N4O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-(2-methoxyphenyl)-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-methoxyphenyl)-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: 126186008
• Molecular Formula: C33H24N4O6
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.17
• IUPAC Name: N-[(Z)-[(15R,19S)-17-(2-methoxyphenyl)-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: COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
• InChI: InChI=1S/C33H24N4O6/c1-43-26-16-7-6-15-25(26)36-31(39)28-27-21-11-2-4-13-23(21)33(29(28)32(36)40,24-14-5-3-12-22(24)27)18-34-35-30(38)19-9-8-10-20(17-19)37(41)42/h2-18,27-29H,1H3,(H,35,38)/b34-18-/t27?,28-,29-,33?/m0/s1
• InChIKey: NJIDXQYIQVAURP-QXENMAJNSA-N
• XLogP: 4.57
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.57
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-methoxyphenyl)-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-methoxyphenyl)-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 126186008) is N-[(Z)-[(15R,19S)-17-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1ccccc1N1C(=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-methoxyphenyl)-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 NJIDXQYIQVAURP-QXENMAJNSA-N. The full InChI is InChI=1S/C33H24N4O6/c1-43-26-16-7-6-15-25(26)36-31(39)28-27-21-11-2-4-13-23(21)33(29(28)32(36)40,24-14-5-3-12-22(24)27)18-34-35-30(38)19-9-8-10-20(17-19)37(41)42/h2-18,27-29H,1H3,(H,35,38)/b34-18-/t27?,28-,29-,33?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-17-(2-methoxyphenyl)-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-methoxyphenyl)-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 572.58 g/mol, XLogP of 4.57, 6 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-methoxyphenyl)-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 126186008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).