1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C24H20N2O2 — CID 18276534

IUPAC1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OC(C)C#N)cc1
InChIInChI=1S/C24H20N2O2/c1-15-7-9-17(10-8-15)13-18-11-12-20-22(24(27)28-16(2)14-25)19-5-3-4-6-21(19)26-23(18)20/h3-10,13,16H,11-12H2,1-2H3/b18-13+
InChIKeySOPZOIREHRZILI-QGOAFFKASA-N
MW368.44 g/mol
LogP5.10
Rot. Bonds3

About 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 18276534) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID18276534
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OC(C)C#N)cc1
InChIInChI=1S/C24H20N2O2/c1-15-7-9-17(10-8-15)13-18-11-12-20-22(24(27)28-16(2)14-25)19-5-3-4-6-21(19)26-23(18)20/h3-10,13,16H,11-12H2,1-2H3/b18-13+
InChIKeySOPZOIREHRZILI-QGOAFFKASA-N
XLogP5.10
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7458995
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198854
[(1R)-1-cyanoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7240877
1-cyanoethyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4780233
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 35716259
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (3Z)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 137269283
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 25337835
[(1R)-1-cyanoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440202
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6515861
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26828571
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 136861517

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 18276534) is 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OC(C)C#N)cc1.
What is the InChIKey of 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is SOPZOIREHRZILI-QGOAFFKASA-N. The full InChI is InChI=1S/C24H20N2O2/c1-15-7-9-17(10-8-15)13-18-11-12-20-22(24(27)28-16(2)14-25)19-5-3-4-6-21(19)26-23(18)20/h3-10,13,16H,11-12H2,1-2H3/b18-13+.
What are the key properties of 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 18276534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).