(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C25H23ClN2O2 — CID 1110616

IUPAC(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H23ClN2O2/c1-3-30-23-7-5-4-6-19(23)24-20(14-27)15(2)28-21-12-17(13-22(29)25(21)24)16-8-10-18(26)11-9-16/h4-11,17,24,28H,3,12-13H2,1-2H3/t17-,24-/m0/s1
InChIKeyOLMUTGLTTMFXCT-XDHUDOTRSA-N
MW418.92 g/mol
LogP5.62
Rot. Bonds4

About (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1110616) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID1110616
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H23ClN2O2/c1-3-30-23-7-5-4-6-19(23)24-20(14-27)15(2)28-21-12-17(13-22(29)25(21)24)16-8-10-18(26)11-9-16/h4-11,17,24,28H,3,12-13H2,1-2H3/t17-,24-/m0/s1
InChIKeyOLMUTGLTTMFXCT-XDHUDOTRSA-N
XLogP5.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110618
2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399317
ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399263
(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1360001
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399302
(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 700176
ethyl (4S,7S)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110254
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1117624
(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1037512
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750
2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399354

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1110616) is (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCOc1ccccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is OLMUTGLTTMFXCT-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-3-30-23-7-5-4-6-19(23)24-20(14-27)15(2)28-21-12-17(13-22(29)25(21)24)16-8-10-18(26)11-9-16/h4-11,17,24,28H,3,12-13H2,1-2H3/t17-,24-/m0/s1.
What are the key properties of (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 418.92 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1110616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).