cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H34N2O4 — CID 177361206

IUPACcyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cncc2ccccc12
InChIInChI=1S/C33H34N2O4/c1-20-30(33(37)39-23-11-4-3-5-12-23)31(26-19-34-18-21-10-6-7-13-24(21)26)32-27(35-20)16-22(17-28(32)36)25-14-8-9-15-29(25)38-2/h6-10,13-15,18-19,22-23,31,35H,3-5,11-12,16-17H2,1-2H3/t22?,31-/m1/s1
InChIKeyYKHAVTXLTKREKC-VGFJAJBZSA-N
MW522.65 g/mol
LogP6.48
Rot. Bonds5

About cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361206) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID177361206
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namecyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cncc2ccccc12
InChIInChI=1S/C33H34N2O4/c1-20-30(33(37)39-23-11-4-3-5-12-23)31(26-19-34-18-21-10-6-7-13-24(21)26)32-27(35-20)16-22(17-28(32)36)25-14-8-9-15-29(25)38-2/h6-10,13-15,18-19,22-23,31,35H,3-5,11-12,16-17H2,1-2H3/t22?,31-/m1/s1
InChIKeyYKHAVTXLTKREKC-VGFJAJBZSA-N
XLogP6.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
cyclopentyl (4R,7S)-4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073789
cyclopentyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044104
cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361334
cyclopentyl (4R,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325171
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188206
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
cyclopentyl 4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132452
cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037470
[(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361192
oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361209
cyclohexyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3113103

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361206) is cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cncc2ccccc12.
What is the InChIKey of cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YKHAVTXLTKREKC-VGFJAJBZSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-20-30(33(37)39-23-11-4-3-5-12-23)31(26-19-34-18-21-10-6-7-13-24(21)26)32-27(35-20)16-22(17-28(32)36)25-14-8-9-15-29(25)38-2/h6-10,13-15,18-19,22-23,31,35H,3-5,11-12,16-17H2,1-2H3/t22?,31-/m1/s1.
What are the key properties of cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).