N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide

C34H26N4O6 — CID 124558731

About N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide

N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide (PubChem CID 124558731) has the molecular formula C34H26N4O6 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide
• PubChem CID: 124558731
• Molecular Formula: C34H26N4O6
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19
• IUPAC Name: N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide
• SMILES: COc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccc([N+](=O)[O-])cc4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C34H26N4O6/c1-44-27-13-7-6-12-26(27)37-32(40)30-29-22-8-2-4-10-24(22)34(31(30)33(37)41,25-11-5-3-9-23(25)29)19-35-36-28(39)18-20-14-16-21(17-15-20)38(42)43/h2-17,19,29-31H,18H2,1H3,(H,36,39)/b35-19-/t29?,30-,31+,34?/m0/s1
• InChIKey: AKGCZAZMOSFNOG-AXFZIHSKSA-N
• XLogP: 4.50
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.50
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)-[(15S,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]-2-(4-nitrophenyl)acetamide?

The IUPAC name of N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide (CID 124558731) is N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide is COc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccc([N+](=O)[O-])cc4)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide?

The InChIKey is AKGCZAZMOSFNOG-AXFZIHSKSA-N. The full InChI is InChI=1S/C34H26N4O6/c1-44-27-13-7-6-12-26(27)37-32(40)30-29-22-8-2-4-10-24(22)34(31(30)33(37)41,25-11-5-3-9-23(25)29)19-35-36-28(39)18-20-14-16-21(17-15-20)38(42)43/h2-17,19,29-31H,18H2,1H3,(H,36,39)/b35-19-/t29?,30-,31+,34?/m0/s1.

What are the key properties of N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide?

N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide has a molecular weight of 586.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,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]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 124558731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).