N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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

C33H24N4O5 — CID 124558754

About N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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)-[(15R,19R)-16,18-dioxo-17-phenyl-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 124558754) has the molecular formula C33H24N4O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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)-[(15R,19R)-16,18-dioxo-17-phenyl-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: 124558754
• Molecular Formula: C33H24N4O5
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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: O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
• InChI: InChI=1S/C33H24N4O5/c38-27(18-20-14-16-22(17-15-20)37(41)42)35-34-19-33-25-12-6-4-10-23(25)28(24-11-5-7-13-26(24)33)29-30(33)32(40)36(31(29)39)21-8-2-1-3-9-21/h1-17,19,28-30H,18H2,(H,35,38)/b34-19-/t28?,29-,30+,33?/m1/s1
• InChIKey: XDQRIMYXIVYHBH-DNHRUJLYSA-N
• XLogP: 4.49
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,19R)-16,18-dioxo-17-phenyl-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)-[(15R,19R)-16,18-dioxo-17-phenyl-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 124558754) is N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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)-[(15R,19R)-16,18-dioxo-17-phenyl-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)-[(15R,19R)-16,18-dioxo-17-phenyl-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 O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.

What is the InChIKey of N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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 XDQRIMYXIVYHBH-DNHRUJLYSA-N. The full InChI is InChI=1S/C33H24N4O5/c38-27(18-20-14-16-22(17-15-20)37(41)42)35-34-19-33-25-12-6-4-10-23(25)28(24-11-5-7-13-26(24)33)29-30(33)32(40)36(31(29)39)21-8-2-1-3-9-21/h1-17,19,28-30H,18H2,(H,35,38)/b34-19-/t28?,29-,30+,33?/m1/s1.

What are the key properties of N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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)-[(15R,19R)-16,18-dioxo-17-phenyl-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 556.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19R)-16,18-dioxo-17-phenyl-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 124558754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).