1-[(4-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 4002395

IUPAC1-[(4-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
SMILESCCc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(OC)cc4)C(=O)C23)cc1
InChIInChI=1S/C34H28N2O3/c1-3-21-12-14-22(15-13-21)35-20-34-27-10-6-4-8-25(27)29(26-9-5-7-11-28(26)34)30-31(34)33(38)36(32(30)37)23-16-18-24(39-2)19-17-23/h4-20,29-31H,3H2,1-2H3/b35-20+
InChIKeyQEYZTSBBFRRISY-JEPNHJGPSA-N
MW512.61 g/mol
LogP6.21
Rot. Bonds5

About 1-[(4-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

1-[(4-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 4002395) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[(4-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 Name1-[(4-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 CID4002395
Molecular FormulaC34H28N2O3
Molecular Weight512.61 g/mol
Exact Mass512.21
IUPAC Name1-[(4-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
SMILESCCc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(OC)cc4)C(=O)C23)cc1
InChIInChI=1S/C34H28N2O3/c1-3-21-12-14-22(15-13-21)35-20-34-27-10-6-4-8-25(27)29(26-9-5-7-11-28(26)34)30-31(34)33(38)36(32(30)37)23-16-18-24(39-2)19-17-23/h4-20,29-31H,3H2,1-2H3/b35-20+
InChIKeyQEYZTSBBFRRISY-JEPNHJGPSA-N
XLogP6.21
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-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 1-[(4-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 4002395) is 1-[(4-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 1-[(4-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 1-[(4-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 CCc1ccc(/N=C/C23c4ccccc4C(c4ccccc42)C2C(=O)N(c4ccc(OC)cc4)C(=O)C23)cc1.
What is the InChIKey of 1-[(4-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 QEYZTSBBFRRISY-JEPNHJGPSA-N. The full InChI is InChI=1S/C34H28N2O3/c1-3-21-12-14-22(15-13-21)35-20-34-27-10-6-4-8-25(27)29(26-9-5-7-11-28(26)34)30-31(34)33(38)36(32(30)37)23-16-18-24(39-2)19-17-23/h4-20,29-31H,3H2,1-2H3/b35-20+.
What are the key properties of 1-[(4-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?
1-[(4-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 1-[(4-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 4002395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).