ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H31NO5 — CID 1124971

IUPACethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C28H31NO5/c1-6-34-28(31)25-17(3)29-21-13-20(18-10-11-23(32-4)24(15-18)33-5)14-22(30)27(21)26(25)19-9-7-8-16(2)12-19/h7-12,15,20,26,29H,6,13-14H2,1-5H3/t20-,26-/m1/s1
InChIKeyCEBHQHDTSCPOPF-FQRUVTKNSA-N
MW461.56 g/mol
LogP4.94
Rot. Bonds6

About ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1124971) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1124971
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Nameethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C28H31NO5/c1-6-34-28(31)25-17(3)29-21-13-20(18-10-11-23(32-4)24(15-18)33-5)14-22(30)27(21)26(25)19-9-7-8-16(2)12-19/h7-12,15,20,26,29H,6,13-14H2,1-5H3/t20-,26-/m1/s1
InChIKeyCEBHQHDTSCPOPF-FQRUVTKNSA-N
XLogP4.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S,7R)-4-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016958
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135333
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016880
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420060
ethyl (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110262
ethyl (4S,7R)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994572
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995466
ethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1017199
(4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-N-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51465930
ethyl (4R,7R)-4-(2-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125084
ethyl (4R,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016850
butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98178167

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1124971) is ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CEBHQHDTSCPOPF-FQRUVTKNSA-N. The full InChI is InChI=1S/C28H31NO5/c1-6-34-28(31)25-17(3)29-21-13-20(18-10-11-23(32-4)24(15-18)33-5)14-22(30)27(21)26(25)19-9-7-8-16(2)12-19/h7-12,15,20,26,29H,6,13-14H2,1-5H3/t20-,26-/m1/s1.
What are the key properties of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1124971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).