propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C29H33NO5S — CID 7902496

IUPACpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C29H33NO5S/c1-6-13-35-29(32)26-17(2)30-22-14-20(19-9-12-24(33-3)25(16-19)34-4)15-23(31)28(22)27(26)18-7-10-21(36-5)11-8-18/h7-12,16,20,26-27H,6,13-15H2,1-5H3/t20-,26?,27-/m0/s1
InChIKeyNQXBJPURGZXVJL-AXFKQKATSA-N
MW507.65 g/mol
LogP5.95
Rot. Bonds8

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

propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7902496) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7902496
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Namepropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C29H33NO5S/c1-6-13-35-29(32)26-17(2)30-22-14-20(19-9-12-24(33-3)25(16-19)34-4)15-23(31)28(22)27(26)18-7-10-21(36-5)11-8-18/h7-12,16,20,26-27H,6,13-15H2,1-5H3/t20-,26?,27-/m0/s1
InChIKeyNQXBJPURGZXVJL-AXFKQKATSA-N
XLogP5.95
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7898205
propyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902406
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902467
2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910191
2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910197
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910166
propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902512
butyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902335
2-ethylsulfanylethyl (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910161
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902524
propyl (4R,7S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088627
2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894707

Frequently Asked Questions

What is the IUPAC name of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7902496) is propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1.
What is the InChIKey of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is NQXBJPURGZXVJL-AXFKQKATSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-6-13-35-29(32)26-17(2)30-22-14-20(19-9-12-24(33-3)25(16-19)34-4)15-23(31)28(22)27(26)18-7-10-21(36-5)11-8-18/h7-12,16,20,26-27H,6,13-15H2,1-5H3/t20-,26?,27-/m0/s1.
What are the key properties of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7902496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).