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

C26H26N2O4 — CID 1117624

IUPAC(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2cccc(OC)c2OC)cc1
InChIInChI=1S/C26H26N2O4/c1-15-20(14-27)24(19-6-5-7-23(31-3)26(19)32-4)25-21(28-15)12-17(13-22(25)29)16-8-10-18(30-2)11-9-16/h5-11,17,24,28H,12-13H2,1-4H3/t17-,24-/m1/s1
InChIKeyXZSYUXJJZSVQLY-MZNJEOGPSA-N
MW430.50 g/mol
LogP4.60
Rot. Bonds5

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

(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 1117624) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID1117624
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2cccc(OC)c2OC)cc1
InChIInChI=1S/C26H26N2O4/c1-15-20(14-27)24(19-6-5-7-23(31-3)26(19)32-4)25-21(28-15)12-17(13-22(25)29)16-8-10-18(30-2)11-9-16/h5-11,17,24,28H,12-13H2,1-4H3/t17-,24-/m1/s1
InChIKeyXZSYUXJJZSVQLY-MZNJEOGPSA-N
XLogP4.60
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3131385
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443651
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3128833
(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110618
(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110616
methyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1050118
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 700176
2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 143690374
[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 6548497
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 1117624) is (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C#N)[C@H]3c2cccc(OC)c2OC)cc1.
What is the InChIKey of (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is XZSYUXJJZSVQLY-MZNJEOGPSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-15-20(14-27)24(19-6-5-7-23(31-3)26(19)32-4)25-21(28-15)12-17(13-22(25)29)16-8-10-18(30-2)11-9-16/h5-11,17,24,28H,12-13H2,1-4H3/t17-,24-/m1/s1.
What are the key properties of (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 430.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 1117624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).