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

C33H23ClN4O5 — CID 98155653

About N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 98155653) has the molecular formula C33H23ClN4O5 and a molecular weight of 591.02 g/mol. Its IUPAC name is N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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: 98155653
• Molecular Formula: C33H23ClN4O5
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.14
• IUPAC Name: N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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: O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12
• InChI: InChI=1S/C33H23ClN4O5/c34-25-11-5-6-12-26(25)37-31(40)29-28-21-7-1-3-9-23(21)33(30(29)32(37)41,24-10-4-2-8-22(24)28)18-35-36-27(39)17-19-13-15-20(16-14-19)38(42)43/h1-16,18,28-30H,17H2,(H,36,39)/b35-18-/t28?,29-,30+,33?/m1/s1
• InChIKey: HAOMKSUSSHTLIU-YNJDWSLDSA-N
• XLogP: 5.14
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	5.14
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)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 98155653) is N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12.

What is the InChIKey of N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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 HAOMKSUSSHTLIU-YNJDWSLDSA-N. The full InChI is InChI=1S/C33H23ClN4O5/c34-25-11-5-6-12-26(25)37-31(40)29-28-21-7-1-3-9-23(21)33(30(29)32(37)41,24-10-4-2-8-22(24)28)18-35-36-27(39)17-19-13-15-20(16-14-19)38(42)43/h1-16,18,28-30H,17H2,(H,36,39)/b35-18-/t28?,29-,30+,33?/m1/s1.

What are the key properties of N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 591.02 g/mol, XLogP of 5.14, 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)-17-(2-chlorophenyl)-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 98155653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).