2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

C31H24N2O2 — CID 100910918

IUPAC2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESCc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24N2O2/c1-18-7-11-20(12-8-18)26(21-13-9-19(2)10-14-21)27-23-15-16-24(27)29-28(23)30(34)33(31(29)35)25-6-4-3-5-22(25)17-32/h3-16,23-24,28-29H,1-2H3/t23-,24-,28+,29+/m1/s1
InChIKeyFCNDCUMJXZKEIM-YQHHHJOQSA-N
MW456.55 g/mol
LogP5.60
Rot. Bonds3

About 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (PubChem CID 100910918) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
PubChem CID100910918
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESCc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24N2O2/c1-18-7-11-20(12-8-18)26(21-13-9-19(2)10-14-21)27-23-15-16-24(27)29-28(23)30(34)33(31(29)35)25-6-4-3-5-22(25)17-32/h3-16,23-24,28-29H,1-2H3/t23-,24-,28+,29+/m1/s1
InChIKeyFCNDCUMJXZKEIM-YQHHHJOQSA-N
XLogP5.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The IUPAC name of 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (CID 100910918) is 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.
What is the SMILES notation for 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The canonical SMILES for 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@H]23)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The InChIKey is FCNDCUMJXZKEIM-YQHHHJOQSA-N. The full InChI is InChI=1S/C31H24N2O2/c1-18-7-11-20(12-8-18)26(21-13-9-19(2)10-14-21)27-23-15-16-24(27)29-28(23)30(34)33(31(29)35)25-6-4-3-5-22(25)17-32/h3-16,23-24,28-29H,1-2H3/t23-,24-,28+,29+/m1/s1.
What are the key properties of 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is sourced from PubChem (CID 100910918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).