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

C28H31NO6 — CID 7910111

IUPACmethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOc1cccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)c1
InChIInChI=1S/C28H31NO6/c1-6-35-20-9-7-8-18(12-20)26-25(28(31)34-5)16(2)29-21-13-19(14-22(30)27(21)26)17-10-11-23(32-3)24(15-17)33-4/h7-12,15,19,26-27H,6,13-14H2,1-5H3/t19-,26+,27?/m1/s1
InChIKeyVVXHJALVJCWEOB-SXYYHFOHSA-N
MW477.56 g/mol
LogP4.85
Rot. Bonds7

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

methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7910111) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7910111
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namemethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOc1cccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)c1
InChIInChI=1S/C28H31NO6/c1-6-35-20-9-7-8-18(12-20)26-25(28(31)34-5)16(2)29-21-13-19(14-22(30)27(21)26)17-10-11-23(32-3)24(15-17)33-4/h7-12,15,19,26-27H,6,13-14H2,1-5H3/t19-,26+,27?/m1/s1
InChIKeyVVXHJALVJCWEOB-SXYYHFOHSA-N
XLogP4.85
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910108
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910077
cyclohexyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910112
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910106
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910093
methyl (4S,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7909937
2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910033
methyl (4S,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902388
methyl (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089866
benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902548
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7909996
2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910053

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7910111) is methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOc1cccc([C@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)c1.
What is the InChIKey of methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is VVXHJALVJCWEOB-SXYYHFOHSA-N. The full InChI is InChI=1S/C28H31NO6/c1-6-35-20-9-7-8-18(12-20)26-25(28(31)34-5)16(2)29-21-13-19(14-22(30)27(21)26)17-10-11-23(32-3)24(15-17)33-4/h7-12,15,19,26-27H,6,13-14H2,1-5H3/t19-,26+,27?/m1/s1.
What are the key properties of methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7910111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).