cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C31H35NO5 — CID 6969449

IUPACcyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc1OC
InChIInChI=1S/C31H35NO5/c1-19-28(31(34)37-23-12-8-5-9-13-23)29(21-14-15-26(35-2)27(18-21)36-3)30-24(32-19)16-22(17-25(30)33)20-10-6-4-7-11-20/h4,6-7,10-11,14-15,18,22-23,28-29H,5,8-9,12-13,16-17H2,1-3H3/t22-,28?,29+/m0/s1
InChIKeyWYHMUTVXFXNLDZ-MVAUJPHFSA-N
MW501.62 g/mol
LogP6.15
Rot. Bonds6

About cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6969449) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6969449
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Namecyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc1OC
InChIInChI=1S/C31H35NO5/c1-19-28(31(34)37-23-12-8-5-9-13-23)29(21-14-15-26(35-2)27(18-21)36-3)30-24(32-19)16-22(17-25(30)33)20-10-6-4-7-11-20/h4,6-7,10-11,14-15,18,22-23,28-29H,5,8-9,12-13,16-17H2,1-3H3/t22-,28?,29+/m0/s1
InChIKeyWYHMUTVXFXNLDZ-MVAUJPHFSA-N
XLogP6.15
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089641
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968213
cyclopentyl (4R,7R)-4-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7897951
cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966555
cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090377
propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968589
cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853220
cyclopentyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968234
cyclopentyl (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894902
cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969446

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6969449) is cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc1OC.
What is the InChIKey of cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is WYHMUTVXFXNLDZ-MVAUJPHFSA-N. The full InChI is InChI=1S/C31H35NO5/c1-19-28(31(34)37-23-12-8-5-9-13-23)29(21-14-15-26(35-2)27(18-21)36-3)30-24(32-19)16-22(17-25(30)33)20-10-6-4-7-11-20/h4,6-7,10-11,14-15,18,22-23,28-29H,5,8-9,12-13,16-17H2,1-3H3/t22-,28?,29+/m0/s1.
What are the key properties of cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6969449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).