benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C33H30F3NO5 — CID 7853169

IUPACbenzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C33H30F3NO5/c1-19-29(32(39)42-18-20-7-5-4-6-8-20)30(21-9-12-24(13-10-21)33(34,35)36)31-25(37-19)15-23(16-26(31)38)22-11-14-27(40-2)28(17-22)41-3/h4-14,17,23,29-30H,15-16,18H2,1-3H3/t23-,29?,30-/m0/s1
InChIKeyPPHDRTHWFBUPDQ-GKNJXCEMSA-N
MW577.60 g/mol
LogP7.04
Rot. Bonds7

About benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7853169) has the molecular formula C33H30F3NO5 and a molecular weight of 577.60 g/mol. Its IUPAC name is benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7853169
Molecular FormulaC33H30F3NO5
Molecular Weight577.60 g/mol
Exact Mass577.21
IUPAC Namebenzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C33H30F3NO5/c1-19-29(32(39)42-18-20-7-5-4-6-8-20)30(21-9-12-24(13-10-21)33(34,35)36)31-25(37-19)15-23(16-26(31)38)22-11-14-27(40-2)28(17-22)41-3/h4-14,17,23,29-30H,15-16,18H2,1-3H3/t23-,29?,30-/m0/s1
InChIKeyPPHDRTHWFBUPDQ-GKNJXCEMSA-N
XLogP7.04
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910189
2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894707
benzyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969188
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909723
methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968674
2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853179
methyl (4R,7S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088286
2-methoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894734
methyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853199
2-phenylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894725

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7853169) is benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is PPHDRTHWFBUPDQ-GKNJXCEMSA-N. The full InChI is InChI=1S/C33H30F3NO5/c1-19-29(32(39)42-18-20-7-5-4-6-8-20)30(21-9-12-24(13-10-21)33(34,35)36)31-25(37-19)15-23(16-26(31)38)22-11-14-27(40-2)28(17-22)41-3/h4-14,17,23,29-30H,15-16,18H2,1-3H3/t23-,29?,30-/m0/s1.
What are the key properties of benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 577.60 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7853169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).