ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate

C25H24N2O3 — CID 19630954

IUPACethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C(=O)N2c3c1cccc3C(C)(c1ccccc1)CC2(C)C
InChIInChI=1S/C25H24N2O3/c1-5-30-23(29)18(14-26)20-17-12-9-13-19-21(17)27(22(20)28)24(2,3)15-25(19,4)16-10-7-6-8-11-16/h6-13H,5,15H2,1-4H3/b20-18+
InChIKeyBAPFORCEHAKPSB-CZIZESTLSA-N
MW400.48 g/mol
LogP4.36
Rot. Bonds3

About ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate

ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate (PubChem CID 19630954) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate
PubChem CID19630954
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C(=O)N2c3c1cccc3C(C)(c1ccccc1)CC2(C)C
InChIInChI=1S/C25H24N2O3/c1-5-30-23(29)18(14-26)20-17-12-9-13-19-21(17)27(22(20)28)24(2,3)15-25(19,4)16-10-7-6-8-11-16/h6-13H,5,15H2,1-4H3/b20-18+
InChIKeyBAPFORCEHAKPSB-CZIZESTLSA-N
XLogP4.36
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate with MolForge

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Related Compounds

(9R)-3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 1493763
CID 11130541
CID 11130541
ethyl 2-oxo-2-[(4S)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]acetate
CID 7298133
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CID 10587231
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
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CID 139451593
ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
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ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate (CID 19630954) is ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate is CCOC(=O)/C(C#N)=C1/C(=O)N2c3c1cccc3C(C)(c1ccccc1)CC2(C)C.
What is the InChIKey of ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate?
The InChIKey is BAPFORCEHAKPSB-CZIZESTLSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-5-30-23(29)18(14-26)20-17-12-9-13-19-21(17)27(22(20)28)24(2,3)15-25(19,4)16-10-7-6-8-11-16/h6-13H,5,15H2,1-4H3/b20-18+.
What are the key properties of ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate?
ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate has a molecular weight of 400.48 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(9,11,11-trimethyl-2-oxo-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)acetate is sourced from PubChem (CID 19630954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).