17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C39H26N2O4 — CID 163360764

IUPAC17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C(c1ccccc1)c1ccc(N2C(=O)C3C4c5ccccc5C(/C=C/C(=O)c5ccccn5)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C39H26N2O4/c42-32(31-16-8-9-23-40-31)21-22-39-29-14-6-4-12-27(29)33(28-13-5-7-15-30(28)39)34-35(39)38(45)41(37(34)44)26-19-17-25(18-20-26)36(43)24-10-2-1-3-11-24/h1-23,33-35H/b22-21+
InChIKeyVEFGDMKESMHTRT-QURGRASLSA-N
MW586.65 g/mol
LogP6.30
Rot. Bonds6

About 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 163360764) has the molecular formula C39H26N2O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 Name17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID163360764
Molecular FormulaC39H26N2O4
Molecular Weight586.65 g/mol
Exact Mass586.19
IUPAC Name17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C(c1ccccc1)c1ccc(N2C(=O)C3C4c5ccccc5C(/C=C/C(=O)c5ccccn5)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C39H26N2O4/c42-32(31-16-8-9-23-40-31)21-22-39-29-14-6-4-12-27(29)33(28-13-5-7-15-30(28)39)34-35(39)38(45)41(37(34)44)26-19-17-25(18-20-26)36(43)24-10-2-1-3-11-24/h1-23,33-35H/b22-21+
InChIKeyVEFGDMKESMHTRT-QURGRASLSA-N
XLogP6.30
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 163360764) is 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C(c1ccccc1)c1ccc(N2C(=O)C3C4c5ccccc5C(/C=C/C(=O)c5ccccn5)(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 VEFGDMKESMHTRT-QURGRASLSA-N. The full InChI is InChI=1S/C39H26N2O4/c42-32(31-16-8-9-23-40-31)21-22-39-29-14-6-4-12-27(29)33(28-13-5-7-15-30(28)39)34-35(39)38(45)41(37(34)44)26-19-17-25(18-20-26)36(43)24-10-2-1-3-11-24/h1-23,33-35H/b22-21+.
What are the key properties of 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 586.65 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-benzoylphenyl)-1-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-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 163360764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).