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

C32H24N2O3 — CID 6558869

IUPAC(15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/c3ccc(O)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H24N2O3/c1-19-10-14-21(15-11-19)34-30(36)28-27-23-6-2-4-8-25(23)32(29(28)31(34)37,26-9-5-3-7-24(26)27)18-33-20-12-16-22(35)17-13-20/h2-18,27-29,35H,1H3/b33-18+/t27?,28-,29-,32?/m0/s1
InChIKeyPJEHYLWIUTWMAH-GDPNMCRISA-N
MW484.56 g/mol
LogP5.65
Rot. Bonds3

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

(15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 6558869) has the molecular formula C32H24N2O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID6558869
Molecular FormulaC32H24N2O3
Molecular Weight484.56 g/mol
Exact Mass484.18
IUPAC Name(15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/c3ccc(O)cc3)c3ccccc32)cc1
InChIInChI=1S/C32H24N2O3/c1-19-10-14-21(15-11-19)34-30(36)28-27-23-6-2-4-8-25(23)32(29(28)31(34)37,26-9-5-3-7-24(26)27)18-33-20-12-16-22(35)17-13-20/h2-18,27-29,35H,1H3/b33-18+/t27?,28-,29-,32?/m0/s1
InChIKeyPJEHYLWIUTWMAH-GDPNMCRISA-N
XLogP5.65
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
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 (15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 6558869) is (15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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/c3ccc(O)cc3)c3ccccc32)cc1.
What is the InChIKey of (15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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 PJEHYLWIUTWMAH-GDPNMCRISA-N. The full InChI is InChI=1S/C32H24N2O3/c1-19-10-14-21(15-11-19)34-30(36)28-27-23-6-2-4-8-25(23)32(29(28)31(34)37,26-9-5-3-7-24(26)27)18-33-20-12-16-22(35)17-13-20/h2-18,27-29,35H,1H3/b33-18+/t27?,28-,29-,32?/m0/s1.
What are the key properties of (15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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 484.56 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-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 6558869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).