N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide

C38H29N3O3 — CID 126187478

About N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide

N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide (PubChem CID 126187478) has the molecular formula C38H29N3O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide
• PubChem CID: 126187478
• Molecular Formula: C38H29N3O3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide
• SMILES: O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C38H29N3O3/c42-32(21-26-15-10-14-25-13-4-5-16-27(25)26)40-39-23-38-30-19-8-6-17-28(30)33(29-18-7-9-20-31(29)38)34-35(38)37(44)41(36(34)43)22-24-11-2-1-3-12-24/h1-20,23,33-35H,21-22H2,(H,40,42)/b39-23-/t33?,34-,35+,38?/m0/s1
• InChIKey: ZDBASZMNVZACQS-IBSKMCSVSA-N
• XLogP: 5.73
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.73
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,19S)-17-benzyl-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-naphthalen-1-ylacetamide?

The IUPAC name of N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide (CID 126187478) is N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide.

What is the SMILES notation for N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide?

The canonical SMILES for N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.

What is the InChIKey of N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide?

The InChIKey is ZDBASZMNVZACQS-IBSKMCSVSA-N. The full InChI is InChI=1S/C38H29N3O3/c42-32(21-26-15-10-14-25-13-4-5-16-27(25)26)40-39-23-38-30-19-8-6-17-28(30)33(29-18-7-9-20-31(29)38)34-35(38)37(44)41(36(34)43)22-24-11-2-1-3-12-24/h1-20,23,33-35H,21-22H2,(H,40,42)/b39-23-/t33?,34-,35+,38?/m0/s1.

What are the key properties of N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide?

N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide has a molecular weight of 575.67 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19S)-17-benzyl-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-naphthalen-1-ylacetamide is sourced from PubChem (CID 126187478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).