sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide

C80H100Cl3N6NaO9 — CID 159937492

IUPACsodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide
SMILESCc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.[Na+].[OH-]
InChIInChI=1S/C30H39ClN2O3.C25H29ClN2O3.C25H31ClN2O2.Na.H2O/c1-19-16-24-23(15-14-22(32-24)17-33(8)9)27(20-10-12-21(31)13-11-20)26(19)25(36-30(5,6)7)18-35-28(34)29(2,3)4;1-15-13-20-19(12-11-18(27-20)14-28(5)6)22(16-7-9-17(26)10-8-16)21(15)23(24(29)30)31-25(2,3)4;1-16-13-21-20(12-11-19(27-21)14-28(5)6)24(17-7-9-18(26)10-8-17)23(16)22(15-29)30-25(2,3)4;;/h10-16,25H,17-18H2,1-9H3;7-13,23H,14H2,1-6H3,(H,29,30);7-13,22,29H,14-15H2,1-6H3;;1H2/q;;;+1;/p-1/t25-;23-;22-;;/m101../s1
InChIKeyOALDEBBPGSXKOG-BFKLTKOISA-M
MW1419.06 g/mol
LogP15.84
Rot. Bonds19

About sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide

sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide (PubChem CID 159937492) has the molecular formula C80H100Cl3N6NaO9 and a molecular weight of 1419.06 g/mol. Its IUPAC name is sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide.

Molecular Properties

Compound Namesodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide
PubChem CID159937492
Molecular FormulaC80H100Cl3N6NaO9
Molecular Weight1419.06 g/mol
Exact Mass1416.65
IUPAC Namesodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide
SMILESCc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.[Na+].[OH-]
InChIInChI=1S/C30H39ClN2O3.C25H29ClN2O3.C25H31ClN2O2.Na.H2O/c1-19-16-24-23(15-14-22(32-24)17-33(8)9)27(20-10-12-21(31)13-11-20)26(19)25(36-30(5,6)7)18-35-28(34)29(2,3)4;1-15-13-20-19(12-11-18(27-20)14-28(5)6)22(16-7-9-17(26)10-8-16)21(15)23(24(29)30)31-25(2,3)4;1-16-13-21-20(12-11-19(27-21)14-28(5)6)24(17-7-9-18(26)10-8-17)23(16)22(15-29)30-25(2,3)4;;/h10-16,25H,17-18H2,1-9H3;7-13,23H,14H2,1-6H3,(H,29,30);7-13,22,29H,14-15H2,1-6H3;;1H2/q;;;+1;/p-1/t25-;23-;22-;;/m101../s1
InChIKeyOALDEBBPGSXKOG-BFKLTKOISA-M
XLogP15.84
TPSA189.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.06
LogP ≤ 515.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide with MolForge

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Related Compounds

(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]ethane-1,2-diol;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 162266035
[(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631401
[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631480
2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631533
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631760
[2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631762
[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 158808432
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631687
[(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 131735174
2-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 66631066
[2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631576
2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 66631636

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide?
The IUPAC name of sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide (CID 159937492) is sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide.
What is the SMILES notation for sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide?
The canonical SMILES for sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide is Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.Cc1cc2nc(CN(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide?
The InChIKey is OALDEBBPGSXKOG-BFKLTKOISA-M. The full InChI is InChI=1S/C30H39ClN2O3.C25H29ClN2O3.C25H31ClN2O2.Na.H2O/c1-19-16-24-23(15-14-22(32-24)17-33(8)9)27(20-10-12-21(31)13-11-20)26(19)25(36-30(5,6)7)18-35-28(34)29(2,3)4;1-15-13-20-19(12-11-18(27-20)14-28(5)6)22(16-7-9-17(26)10-8-16)21(15)23(24(29)30)31-25(2,3)4;1-16-13-21-20(12-11-19(27-21)14-28(5)6)24(17-7-9-18(26)10-8-17)23(16)22(15-29)30-25(2,3)4;;/h10-16,25H,17-18H2,1-9H3;7-13,23H,14H2,1-6H3,(H,29,30);7-13,22,29H,14-15H2,1-6H3;;1H2/q;;;+1;/p-1/t25-;23-;22-;;/m101../s1.
What are the key properties of sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide?
sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide has a molecular weight of 1419.06 g/mol, XLogP of 15.84, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide is sourced from PubChem (CID 159937492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).