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

C32H31NO4 — CID 7090445

IUPACbenzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3C(=NC(C)=C(C(=O)OCc4ccccc4)[C@H]3c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C32H31NO4/c1-20-9-11-24(12-10-20)30-29(32(35)37-19-22-7-5-4-6-8-22)21(2)33-27-17-25(18-28(34)31(27)30)23-13-15-26(36-3)16-14-23/h4-16,25,30-31H,17-19H2,1-3H3/t25-,30+,31?/m0/s1
InChIKeyUMIVAVGYRDIERA-LTILXXMSSA-N
MW493.60 g/mol
LogP6.32
Rot. Bonds6

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

benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7090445) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7090445
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Namebenzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3C(=NC(C)=C(C(=O)OCc4ccccc4)[C@H]3c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C32H31NO4/c1-20-9-11-24(12-10-20)30-29(32(35)37-19-22-7-5-4-6-8-22)21(2)33-27-17-25(18-28(34)31(27)30)23-13-15-26(36-3)16-14-23/h4-16,25,30-31H,17-19H2,1-3H3/t25-,30+,31?/m0/s1
InChIKeyUMIVAVGYRDIERA-LTILXXMSSA-N
XLogP6.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91451622
ethyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902538
benzyl (4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090383
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
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7102428
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7182239
2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7084398
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91025195
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
benzyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268671
benzyl (4S,4aS,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963255

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7090445) is benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3C(=NC(C)=C(C(=O)OCc4ccccc4)[C@H]3c3ccc(C)cc3)C2)cc1.
What is the InChIKey of benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is UMIVAVGYRDIERA-LTILXXMSSA-N. The full InChI is InChI=1S/C32H31NO4/c1-20-9-11-24(12-10-20)30-29(32(35)37-19-22-7-5-4-6-8-22)21(2)33-27-17-25(18-28(34)31(27)30)23-13-15-26(36-3)16-14-23/h4-16,25,30-31H,17-19H2,1-3H3/t25-,30+,31?/m0/s1.
What are the key properties of benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7090445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).