N-[(Z)-[(15S,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-naphthalen-1-ylacetamide

C37H27N3O3 — CID 126226272

About N-[(Z)-[(15S,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-naphthalen-1-ylacetamide

N-[(Z)-[(15S,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-naphthalen-1-ylacetamide (PubChem CID 126226272) has the molecular formula C37H27N3O3 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[(Z)-[(15S,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-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,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-naphthalen-1-ylacetamide
• PubChem CID: 126226272
• Molecular Formula: C37H27N3O3
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-[(Z)-[(15S,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-naphthalen-1-ylacetamide
• SMILES: O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C37H27N3O3/c41-31(21-24-13-10-12-23-11-4-5-16-26(23)24)39-38-22-37-29-19-8-6-17-27(29)32(28-18-7-9-20-30(28)37)33-34(37)36(43)40(35(33)42)25-14-2-1-3-15-25/h1-20,22,32-34H,21H2,(H,39,41)/b38-22-/t32?,33-,34-,37?/m1/s1
• InChIKey: UBASHHUJYNTSHW-FKVHYWESSA-N
• XLogP: 5.74
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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,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-naphthalen-1-ylacetamide?

The IUPAC name of N-[(Z)-[(15S,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-naphthalen-1-ylacetamide (CID 126226272) is N-[(Z)-[(15S,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-naphthalen-1-ylacetamide.

What is the SMILES notation for N-[(Z)-[(15S,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-naphthalen-1-ylacetamide?

The canonical SMILES for N-[(Z)-[(15S,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-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.

What is the InChIKey of N-[(Z)-[(15S,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-naphthalen-1-ylacetamide?

The InChIKey is UBASHHUJYNTSHW-FKVHYWESSA-N. The full InChI is InChI=1S/C37H27N3O3/c41-31(21-24-13-10-12-23-11-4-5-16-26(23)24)39-38-22-37-29-19-8-6-17-27(29)32(28-18-7-9-20-30(28)37)33-34(37)36(43)40(35(33)42)25-14-2-1-3-15-25/h1-20,22,32-34H,21H2,(H,39,41)/b38-22-/t32?,33-,34-,37?/m1/s1.

What are the key properties of N-[(Z)-[(15S,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-naphthalen-1-ylacetamide?

N-[(Z)-[(15S,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-naphthalen-1-ylacetamide has a molecular weight of 561.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,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-naphthalen-1-ylacetamide is sourced from PubChem (CID 126226272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).