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

C29H30FNO4 — CID 1037470

IUPACcyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-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)OC2CCCC2)[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C29H30FNO4/c1-17-26(29(33)35-21-7-3-4-8-21)27(22-9-5-6-10-23(22)30)28-24(31-17)15-19(16-25(28)32)18-11-13-20(34-2)14-12-18/h5-6,9-14,19,21,27,31H,3-4,7-8,15-16H2,1-2H3/t19-,27+/m0/s1
InChIKeyIALJCBWTJKHTMS-UZTOHYMASA-N
MW475.56 g/mol
LogP5.68
Rot. Bonds5

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

cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1037470) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1037470
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Namecyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-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)OC2CCCC2)[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C29H30FNO4/c1-17-26(29(33)35-21-7-3-4-8-21)27(22-9-5-6-10-23(22)30)28-24(31-17)15-19(16-25(28)32)18-11-13-20(34-2)14-12-18/h5-6,9-14,19,21,27,31H,3-4,7-8,15-16H2,1-2H3/t19-,27+/m0/s1
InChIKeyIALJCBWTJKHTMS-UZTOHYMASA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1306897
cyclopentyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864901
cyclopentyl (4R,7S)-4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073789
cyclohexyl (4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084617
cyclohexyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864810
cyclopentyl 4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863953
cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123490
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399761
cyclohexyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3113103
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1037470) is cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-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)OC2CCCC2)[C@H]3c2ccccc2F)cc1.
What is the InChIKey of cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is IALJCBWTJKHTMS-UZTOHYMASA-N. The full InChI is InChI=1S/C29H30FNO4/c1-17-26(29(33)35-21-7-3-4-8-21)27(22-9-5-6-10-23(22)30)28-24(31-17)15-19(16-25(28)32)18-11-13-20(34-2)14-12-18/h5-6,9-14,19,21,27,31H,3-4,7-8,15-16H2,1-2H3/t19-,27+/m0/s1.
What are the key properties of cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4S,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1037470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).