(15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C33H26N2O2 — CID 27042957

About (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 27042957) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 27042957
• Molecular Formula: C33H26N2O2
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.20
• IUPAC Name: (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/c3ccccc3)c3ccccc32)c(C)c1
• InChI: InChI=1S/C33H26N2O2/c1-20-16-17-27(21(2)18-20)35-31(36)29-28-23-12-6-8-14-25(23)33(30(29)32(35)37,26-15-9-7-13-24(26)28)19-34-22-10-4-3-5-11-22/h3-19,28-30H,1-2H3/b34-19+/t28?,29-,30-,33?/m0/s1
• InChIKey: PBJSKFHQRQXFRA-OTDFFUQNSA-N
• XLogP: 6.26
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 27042957) is (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/c3ccccc3)c3ccccc32)c(C)c1.

What is the InChIKey of (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is PBJSKFHQRQXFRA-OTDFFUQNSA-N. The full InChI is InChI=1S/C33H26N2O2/c1-20-16-17-27(21(2)18-20)35-31(36)29-28-23-12-6-8-14-25(23)33(30(29)32(35)37,26-15-9-7-13-24(26)28)19-34-22-10-4-3-5-11-22/h3-19,28-30H,1-2H3/b34-19+/t28?,29-,30-,33?/m0/s1.

What are the key properties of (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 482.58 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 27042957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).