ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H30ClNO6 — CID 6967669

IUPACethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,24-25H,6,11-12H2,1-5H3/t17-,24?,25+/m1/s1
InChIKeySVPULAKJSAFVFX-LFRCSUPUSA-N
MW512.00 g/mol
LogP5.50
Rot. Bonds7

About ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6967669) has the molecular formula C28H30ClNO6 and a molecular weight of 512.00 g/mol. Its IUPAC name is ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6967669
Molecular FormulaC28H30ClNO6
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Nameethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,24-25H,6,11-12H2,1-5H3/t17-,24?,25+/m1/s1
InChIKeySVPULAKJSAFVFX-LFRCSUPUSA-N
XLogP5.50
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967612
ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909706
ethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967660
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968188
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909695
ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967665
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
ethyl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909800
propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968649
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
2-methoxyethyl (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 7894903

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6967669) is ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is SVPULAKJSAFVFX-LFRCSUPUSA-N. The full InChI is InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,24-25H,6,11-12H2,1-5H3/t17-,24?,25+/m1/s1.
What are the key properties of ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 512.00 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6967669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).