(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C29H23NO2 — CID 126378591

IUPAC(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C29H23NO2/c1-18(19-8-4-2-5-9-19)25-23-16-17-24(25)27-26(23)28(31)30(29(27)32)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h2-17,23-24,26-27H,1H3/t23-,24-,26-,27-/m1/s1
InChIKeyWJOHIRJIOFEECP-UDCKCYQBSA-N
MW417.51 g/mol
LogP5.75
Rot. Bonds3

About (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126378591) has the molecular formula C29H23NO2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126378591
Molecular FormulaC29H23NO2
Molecular Weight417.51 g/mol
Exact Mass417.17
IUPAC Name(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C29H23NO2/c1-18(19-8-4-2-5-9-19)25-23-16-17-24(25)27-26(23)28(31)30(29(27)32)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h2-17,23-24,26-27H,1H3/t23-,24-,26-,27-/m1/s1
InChIKeyWJOHIRJIOFEECP-UDCKCYQBSA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378582
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
(1S,2S,6S,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378399
4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 126373542
ethyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126373935
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(1R,2S,6R,7R)-4-(3-methoxyphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378089
(1S,2S,6S,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374137
(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374133
ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126375370

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126378591) is (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WJOHIRJIOFEECP-UDCKCYQBSA-N. The full InChI is InChI=1S/C29H23NO2/c1-18(19-8-4-2-5-9-19)25-23-16-17-24(25)27-26(23)28(31)30(29(27)32)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h2-17,23-24,26-27H,1H3/t23-,24-,26-,27-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 417.51 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126378591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).