(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol

C48H56Cl2N4O5 — CID 158209043

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCNCc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.CNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C24H27ClN2O3.C24H29ClN2O2/c1-14-12-19-18(11-10-17(27-19)13-26-5)21(15-6-8-16(25)9-7-15)20(14)22(23(28)29)30-24(2,3)4;1-15-12-20-19(11-10-18(27-20)13-26-5)23(16-6-8-17(25)9-7-16)22(15)21(14-28)29-24(2,3)4/h6-12,22,26H,13H2,1-5H3,(H,28,29);6-12,21,26,28H,13-14H2,1-5H3/t22-;21-/m01/s1
InChIKeyGBVOODQUOBDWEN-AKNYUCHNSA-N
MW839.90 g/mol
LogP10.96
Rot. Bonds12

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 158209043) has the molecular formula C48H56Cl2N4O5 and a molecular weight of 839.90 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
PubChem CID158209043
Molecular FormulaC48H56Cl2N4O5
Molecular Weight839.90 g/mol
Exact Mass838.36
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCNCc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.CNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C24H27ClN2O3.C24H29ClN2O2/c1-14-12-19-18(11-10-17(27-19)13-26-5)21(15-6-8-16(25)9-7-15)20(14)22(23(28)29)30-24(2,3)4;1-15-12-20-19(11-10-18(27-20)13-26-5)23(16-6-8-17(25)9-7-16)22(15)21(14-28)29-24(2,3)4/h6-12,22,26H,13H2,1-5H3,(H,28,29);6-12,21,26,28H,13-14H2,1-5H3/t22-;21-/m01/s1
InChIKeyGBVOODQUOBDWEN-AKNYUCHNSA-N
XLogP10.96
TPSA125.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.90
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol with MolForge

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Related Compounds

2-Tert-butoxy-2-[4-(4-chlorophenyl)-2-methyl-6-[4-(trifluoromethyl)phenyl]-3-quinolyl]acetic acid
CID 176457178
2-Tert-butoxy-2-[4-(4-chlorophenyl)-2-methyl-6-phenyl-3-quinolyl]acetic acid
CID 176457084
2-Tert-butoxy-2-[4-(4-chlorophenyl)-2-methyl-6-(3-pyridyl)-3-quinolyl]acetic acid
CID 176457085
2-Tert-butoxy-2-[4-(4-chlorophenyl)-2-methyl-6-(1-piperidyl)-3-quinolyl]acetic acid
CID 176457179
2-[4,6-Bis(4-chlorophenyl)-2-methyl-3-quinolyl]-2-tert-butoxy-acetic acid
CID 176457305
2-Tert-butoxy-2-[4-(4-chlorophenyl)-2-methyl-6-(p-tolyl)-3-quinolyl]acetic acid
CID 176457344
(S)-2-tert-butoxy-2-(5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl)acetic acid
CID 56644426
(2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66630518
2-[5-(4-Chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66632135
ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 68586194
2-[4-(4-Chloro-2-fluorophenyl)-2-methyl-6,8-dihydrofuro[3,4-g]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 69673284
2-[5-(4-Chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 76384207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol (CID 158209043) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol is CNCc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.CNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The InChIKey is GBVOODQUOBDWEN-AKNYUCHNSA-N. The full InChI is InChI=1S/C24H27ClN2O3.C24H29ClN2O2/c1-14-12-19-18(11-10-17(27-19)13-26-5)21(15-6-8-16(25)9-7-15)20(14)22(23(28)29)30-24(2,3)4;1-15-12-20-19(11-10-18(27-20)13-26-5)23(16-6-8-17(25)9-7-16)22(15)21(14-28)29-24(2,3)4/h6-12,22,26H,13H2,1-5H3,(H,28,29);6-12,21,26,28H,13-14H2,1-5H3/t22-;21-/m01/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 839.90 g/mol, XLogP of 10.96, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 158209043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).