1-[(2,4-dimethylphenyl)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 3587720

IUPAC1-[(2,4-dimethylphenyl)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
SMILESCOc1ccc(N2C(=O)C3C4c5ccccc5C(/C=N/c5ccc(C)cc5C)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C34H28N2O3/c1-20-12-17-28(21(2)18-20)35-19-34-26-10-6-4-8-24(26)29(25-9-5-7-11-27(25)34)30-31(34)33(38)36(32(30)37)22-13-15-23(39-3)16-14-22/h4-19,29-31H,1-3H3/b35-19+
InChIKeyFIYUVIPDEYPKFP-XZYGTATASA-N
MW512.61 g/mol
LogP6.27
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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 3587720) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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 CID3587720
Molecular FormulaC34H28N2O3
Molecular Weight512.61 g/mol
Exact Mass512.21
IUPAC Name1-[(2,4-dimethylphenyl)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
SMILESCOc1ccc(N2C(=O)C3C4c5ccccc5C(/C=N/c5ccc(C)cc5C)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C34H28N2O3/c1-20-12-17-28(21(2)18-20)35-19-34-26-10-6-4-8-24(26)29(25-9-5-7-11-27(25)34)30-31(34)33(38)36(32(30)37)22-13-15-23(39-3)16-14-22/h4-19,29-31H,1-3H3/b35-19+
InChIKeyFIYUVIPDEYPKFP-XZYGTATASA-N
XLogP6.27
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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 3587720) is 1-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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 COc1ccc(N2C(=O)C3C4c5ccccc5C(/C=N/c5ccc(C)cc5C)(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)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 FIYUVIPDEYPKFP-XZYGTATASA-N. The full InChI is InChI=1S/C34H28N2O3/c1-20-12-17-28(21(2)18-20)35-19-34-26-10-6-4-8-24(26)29(25-9-5-7-11-27(25)34)30-31(34)33(38)36(32(30)37)22-13-15-23(39-3)16-14-22/h4-19,29-31H,1-3H3/b35-19+.
What are the key properties of 1-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)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 3587720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).