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

C29H32FNO5 — CID 994974

IUPAC2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1OC
InChIInChI=1S/C29H32FNO5/c1-16(2)15-36-29(33)26-17(3)31-22-12-20(18-9-10-24(34-4)25(14-18)35-5)13-23(32)28(22)27(26)19-7-6-8-21(30)11-19/h6-11,14,16,20,27,31H,12-13,15H2,1-5H3/t20-,27+/m0/s1
InChIKeyZPYJLMNAURGBIH-CCLHPLFOSA-N
MW493.58 g/mol
LogP5.40
Rot. Bonds7

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

2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 994974) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID994974
Molecular FormulaC29H32FNO5
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Name2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1OC
InChIInChI=1S/C29H32FNO5/c1-16(2)15-36-29(33)26-17(3)31-22-12-20(18-9-10-24(34-4)25(14-18)35-5)13-23(32)28(22)27(26)19-7-6-8-21(30)11-19/h6-11,14,16,20,27,31H,12-13,15H2,1-5H3/t20-,27+/m0/s1
InChIKeyZPYJLMNAURGBIH-CCLHPLFOSA-N
XLogP5.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113099
2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113100
2-methylpropyl 4-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135367
2-methylpropyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994933
2-methylpropyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113332
2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113334
2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1129106
2-methylpropyl (4R,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122758
2-methylpropyl (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122759
2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994970
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 994974) is 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1OC.
What is the InChIKey of 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZPYJLMNAURGBIH-CCLHPLFOSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-16(2)15-36-29(33)26-17(3)31-22-12-20(18-9-10-24(34-4)25(14-18)35-5)13-23(32)28(22)27(26)19-7-6-8-21(30)11-19/h6-11,14,16,20,27,31H,12-13,15H2,1-5H3/t20-,27+/m0/s1.
What are the key properties of 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 994974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).