2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide

C34H26N4O6 — CID 124558556

About 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide

2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide (PubChem CID 124558556) has the molecular formula C34H26N4O6 and a molecular weight of 586.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide
• PubChem CID: 124558556
• Molecular Formula: C34H26N4O6
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide
• SMILES: COc1ccc(CC(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C34H26N4O6/c1-44-21-16-14-20(15-17-21)18-28(39)36-35-19-34-24-10-4-2-8-22(24)29(23-9-3-5-11-25(23)34)30-31(34)33(41)37(32(30)40)26-12-6-7-13-27(26)38(42)43/h2-17,19,29-31H,18H2,1H3,(H,36,39)/b35-19-/t29?,30-,31-,34?/m1/s1
• InChIKey: ZOBUFSCIFFVOAA-USIKZRCBSA-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 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide (CID 124558556) is 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide is COc1ccc(CC(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]23)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide?

The InChIKey is ZOBUFSCIFFVOAA-USIKZRCBSA-N. The full InChI is InChI=1S/C34H26N4O6/c1-44-21-16-14-20(15-17-21)18-28(39)36-35-19-34-24-10-4-2-8-22(24)29(23-9-3-5-11-25(23)34)30-31(34)33(41)37(32(30)40)26-12-6-7-13-27(26)38(42)43/h2-17,19,29-31H,18H2,1H3,(H,36,39)/b35-19-/t29?,30-,31-,34?/m1/s1.

What are the key properties of 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide?

2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]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 2-(4-methoxyphenyl)-N-[(Z)-[(15S,19R)-17-(2-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]acetamide is sourced from PubChem (CID 124558556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).