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

C32H37NO6 — CID 7089641

IUPACcyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C32H37NO6/c1-19-28(32(35)39-23-13-9-6-10-14-23)29(22-17-26(36-2)31(38-4)27(18-22)37-3)30-24(33-19)15-21(16-25(30)34)20-11-7-5-8-12-20/h5,7-8,11-12,17-18,21,23,28-29H,6,9-10,13-16H2,1-4H3/t21-,28?,29+/m0/s1
InChIKeyXGQGVTHGAKMYGO-LZQCMRJQSA-N
MW531.65 g/mol
LogP6.16
Rot. Bonds7

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

cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089641) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089641
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Namecyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C32H37NO6/c1-19-28(32(35)39-23-13-9-6-10-14-23)29(22-17-26(36-2)31(38-4)27(18-22)37-3)30-24(33-19)15-21(16-25(30)34)20-11-7-5-8-12-20/h5,7-8,11-12,17-18,21,23,28-29H,6,9-10,13-16H2,1-4H3/t21-,28?,29+/m0/s1
InChIKeyXGQGVTHGAKMYGO-LZQCMRJQSA-N
XLogP6.16
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969449
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)-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-(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
cyclohexyl (4R,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894760
cyclohexyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7869965
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
cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088915
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
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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 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) is cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is XGQGVTHGAKMYGO-LZQCMRJQSA-N. The full InChI is InChI=1S/C32H37NO6/c1-19-28(32(35)39-23-13-9-6-10-14-23)29(22-17-26(36-2)31(38-4)27(18-22)37-3)30-24(33-19)15-21(16-25(30)34)20-11-7-5-8-12-20/h5,7-8,11-12,17-18,21,23,28-29H,6,9-10,13-16H2,1-4H3/t21-,28?,29+/m0/s1.
What are the key properties of cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).