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

C27H28ClNO6 — CID 1110429

IUPACmethyl (4R,7S)-7-(2-chlorophenyl)-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](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(16-12-21(32-2)26(34-4)22(13-16)33-3)25-19(29-14)10-15(11-20(25)30)17-8-6-7-9-18(17)28/h6-9,12-13,15,24,29H,10-11H2,1-5H3/t15-,24-/m0/s1
InChIKeyNDLNEILXTKLSFL-OWJWWREXSA-N
MW497.98 g/mol
LogP4.90
Rot. Bonds6

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

methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1110429) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1110429
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Namemethyl (4R,7S)-7-(2-chlorophenyl)-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](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(16-12-21(32-2)26(34-4)22(13-16)33-3)25-19(29-14)10-15(11-20(25)30)17-8-6-7-9-18(17)28/h6-9,12-13,15,24,29H,10-11H2,1-5H3/t15-,24-/m0/s1
InChIKeyNDLNEILXTKLSFL-OWJWWREXSA-N
XLogP4.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

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
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
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
methyl (4S,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073780
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 (4R,7R)-4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113107
methyl 4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863656
methyl (4S,7R)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359789
methyl (4S,7S)-4-(2-chlorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28850602
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is methyl (4R,7S)-7-(2-chlorophenyl)-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 (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-7-(2-chlorophenyl)-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](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NDLNEILXTKLSFL-OWJWWREXSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(16-12-21(32-2)26(34-4)22(13-16)33-3)25-19(29-14)10-15(11-20(25)30)17-8-6-7-9-18(17)28/h6-9,12-13,15,24,29H,10-11H2,1-5H3/t15-,24-/m0/s1.
What are the key properties of methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-7-(2-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1110429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).