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

C33H26N2O3 — CID 28718481

About (15R,19R)-17-(2-ethoxyphenyl)-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,19R)-17-(2-ethoxyphenyl)-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 28718481) has the molecular formula C33H26N2O3 and a molecular weight of 498.58 g/mol. Its IUPAC name is (15R,19R)-17-(2-ethoxyphenyl)-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,19R)-17-(2-ethoxyphenyl)-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: 28718481
• Molecular Formula: C33H26N2O3
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: (15R,19R)-17-(2-ethoxyphenyl)-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: CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C33H26N2O3/c1-2-38-27-19-11-10-18-26(27)35-31(36)29-28-22-14-6-8-16-24(22)33(30(29)32(35)37,25-17-9-7-15-23(25)28)20-34-21-12-4-3-5-13-21/h3-20,28-30H,2H2,1H3/b34-20+/t28?,29-,30+,33?/m1/s1
• InChIKey: IFMKCBLUUZJEOE-LWUKKCIESA-N
• XLogP: 6.04
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,19R)-17-(2-ethoxyphenyl)-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,19R)-17-(2-ethoxyphenyl)-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 28718481) is (15R,19R)-17-(2-ethoxyphenyl)-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,19R)-17-(2-ethoxyphenyl)-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,19R)-17-(2-ethoxyphenyl)-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 CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of (15R,19R)-17-(2-ethoxyphenyl)-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 IFMKCBLUUZJEOE-LWUKKCIESA-N. The full InChI is InChI=1S/C33H26N2O3/c1-2-38-27-19-11-10-18-26(27)35-31(36)29-28-22-14-6-8-16-24(22)33(30(29)32(35)37,25-17-9-7-15-23(25)28)20-34-21-12-4-3-5-13-21/h3-20,28-30H,2H2,1H3/b34-20+/t28?,29-,30+,33?/m1/s1.

What are the key properties of (15R,19R)-17-(2-ethoxyphenyl)-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,19R)-17-(2-ethoxyphenyl)-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 498.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-17-(2-ethoxyphenyl)-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 28718481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).