(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C52H58Cl2N4O8 — CID 158159863

IUPAC(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)N(C)C)ccc2c1-c1ccc(Cl)cc1.Cc1cc2nc(C(=O)N(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H31ClN2O4.C25H27ClN2O4/c1-8-33-26(32)24(34-27(3,4)5)22-16(2)15-21-19(13-14-20(29-21)25(31)30(6)7)23(22)17-9-11-18(28)12-10-17;1-14-13-19-17(11-12-18(27-19)23(29)28(5)6)21(15-7-9-16(26)10-8-15)20(14)22(24(30)31)32-25(2,3)4/h9-15,24H,8H2,1-7H3;7-13,22H,1-6H3,(H,30,31)/t24-;22-/m00/s1
InChIKeyFWDDSVVTBGBUKG-YCBRDRRGSA-N
MW937.96 g/mol
LogP11.49
Rot. Bonds11

About (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158159863) has the molecular formula C52H58Cl2N4O8 and a molecular weight of 937.96 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID158159863
Molecular FormulaC52H58Cl2N4O8
Molecular Weight937.96 g/mol
Exact Mass936.36
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)N(C)C)ccc2c1-c1ccc(Cl)cc1.Cc1cc2nc(C(=O)N(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H31ClN2O4.C25H27ClN2O4/c1-8-33-26(32)24(34-27(3,4)5)22-16(2)15-21-19(13-14-20(29-21)25(31)30(6)7)23(22)17-9-11-18(28)12-10-17;1-14-13-19-17(11-12-18(27-19)23(29)28(5)6)21(15-7-9-16(26)10-8-15)20(14)22(24(30)31)32-25(2,3)4/h9-15,24H,8H2,1-7H3;7-13,22H,1-6H3,(H,30,31)/t24-;22-/m00/s1
InChIKeyFWDDSVVTBGBUKG-YCBRDRRGSA-N
XLogP11.49
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.96
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl)acetic acid
CID 56644219
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-2-((dimethylamino)methyl)-7-methylquinolin-6-yl)acetic acid
CID 56644427
(S)-2-tert-Butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-((methylamino)methyl)quinolin-6-yl)acetic acid
CID 56644428
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl)acetic acid
CID 56644429
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-2-(methoxycarbonyl)-7-methylquinolin-6-yl)acetic acid
CID 56644430
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-((methyl(phenyl)amino) methyl)quinolin-6-yl)acetic acid
CID 56644638
(S)-2-tert-Butoxy-2-(5-(4-chlorophenyl)-2-(ethoxycarbonyl)-7-methylquinolin-6-yl)acetic acid
CID 56644639
(S)-6-(tert-Butoxy(carboxy)methyl)-5-(4-chlorophenyl)-7-methylquinoline-2-carboxylic acid
CID 56644854
(S)-2-tert-Butoxy-2-(5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl)acetic acid
CID 56644856
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-(methyl(phenyl)carbamoyl)quinolin-6-yl)acetic acid
CID 56644857
(S)-2-tert-Butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-(phenylethynyl)quinolin-6-yl)acetic acid
CID 56645057
(S)-2-tert-Butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-phenethylquinolin-6-yl)acetic acid
CID 56645258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158159863) is (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)N(C)C)ccc2c1-c1ccc(Cl)cc1.Cc1cc2nc(C(=O)N(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is FWDDSVVTBGBUKG-YCBRDRRGSA-N. The full InChI is InChI=1S/C27H31ClN2O4.C25H27ClN2O4/c1-8-33-26(32)24(34-27(3,4)5)22-16(2)15-21-19(13-14-20(29-21)25(31)30(6)7)23(22)17-9-11-18(28)12-10-17;1-14-13-19-17(11-12-18(27-19)23(29)28(5)6)21(15-7-9-16(26)10-8-15)20(14)22(24(30)31)32-25(2,3)4/h9-15,24H,8H2,1-7H3;7-13,22H,1-6H3,(H,30,31)/t24-;22-/m00/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 937.96 g/mol, XLogP of 11.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158159863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).