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

C28H31NO7 — CID 1325369

IUPACmethyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H31NO7/c1-15-24(28(31)36-6)25(17-13-22(33-3)27(35-5)23(14-17)34-4)26-19(29-15)11-16(12-20(26)30)18-9-7-8-10-21(18)32-2/h7-10,13-14,16,25,29H,11-12H2,1-6H3/t16-,25+/m0/s1
InChIKeyYWEGGKVGGIAPIL-IVCQMTBJSA-N
MW493.56 g/mol
LogP4.26
Rot. Bonds7

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

methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1325369) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1325369
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Namemethyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H31NO7/c1-15-24(28(31)36-6)25(17-13-22(33-3)27(35-5)23(14-17)34-4)26-19(29-15)11-16(12-20(26)30)18-9-7-8-10-21(18)32-2/h7-10,13-14,16,25,29H,11-12H2,1-6H3/t16-,25+/m0/s1
InChIKeyYWEGGKVGGIAPIL-IVCQMTBJSA-N
XLogP4.26
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110429
methyl (4S,7R)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110426
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
methyl (4S,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073780
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138791
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4525866
methyl (4S,7S)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995655
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138057
cyclopentyl (4R,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325171
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125034
methyl 4-(6-fluoro-1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361335
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1325369) is methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YWEGGKVGGIAPIL-IVCQMTBJSA-N. The full InChI is InChI=1S/C28H31NO7/c1-15-24(28(31)36-6)25(17-13-22(33-3)27(35-5)23(14-17)34-4)26-19(29-15)11-16(12-20(26)30)18-9-7-8-10-21(18)32-2/h7-10,13-14,16,25,29H,11-12H2,1-6H3/t16-,25+/m0/s1.
What are the key properties of methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1325369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).