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

C34H28N2O3 — CID 26451444

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

(15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 26451444) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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: (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 26451444
• Molecular Formula: C34H28N2O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.21
• IUPAC Name: (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CCc1ccccc1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C34H28N2O3/c1-3-21-10-4-9-15-28(21)35-20-34-26-13-7-5-11-24(26)29(25-12-6-8-14-27(25)34)30-31(34)33(38)36(32(30)37)22-16-18-23(39-2)19-17-22/h4-20,29-31H,3H2,1-2H3/b35-20+/t29?,30-,31-,34?/m1/s1
• InChIKey: UWPABDBSYCOIIQ-GPZXWDIKSA-N
• XLogP: 6.21
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.21
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 (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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 (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 26451444) is (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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 (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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 (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCc1ccccc1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12.

What is the InChIKey of (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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 UWPABDBSYCOIIQ-GPZXWDIKSA-N. The full InChI is InChI=1S/C34H28N2O3/c1-3-21-10-4-9-15-28(21)35-20-34-26-13-7-5-11-24(26)29(25-12-6-8-14-27(25)34)30-31(34)33(38)36(32(30)37)22-16-18-23(39-2)19-17-22/h4-20,29-31H,3H2,1-2H3/b35-20+/t29?,30-,31-,34?/m1/s1.

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

(15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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 512.61 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-1-[(2-ethylphenyl)iminomethyl]-17-(4-methoxyphenyl)-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 26451444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).