2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride

C30H33Cl3N2O6 — CID 70163794

IUPAC2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
SMILESCCC(Oc1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@@H](O)c4cccc(Cl)c4)cc3)ccnc2c1)C(=O)O.Cl.Cl
InChIInChI=1S/C30H31ClN2O6.2ClH/c1-2-28(30(36)37)39-24-10-11-25-26(16-24)32-13-12-29(25)38-23-8-6-19(7-9-23)14-22(18-34)33-17-27(35)20-4-3-5-21(31)15-20;;/h3-13,15-16,22,27-28,33-35H,2,14,17-18H2,1H3,(H,36,37);2*1H/t22-,27+,28?;;/m0../s1
InChIKeyYSSGSODCPKFTFY-DZLKZQOZSA-N
MW623.96 g/mol
LogP5.99
Rot. Bonds13

About 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride

2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride (PubChem CID 70163794) has the molecular formula C30H33Cl3N2O6 and a molecular weight of 623.96 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
PubChem CID70163794
Molecular FormulaC30H33Cl3N2O6
Molecular Weight623.96 g/mol
Exact Mass622.14
IUPAC Name2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
SMILESCCC(Oc1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@@H](O)c4cccc(Cl)c4)cc3)ccnc2c1)C(=O)O.Cl.Cl
InChIInChI=1S/C30H31ClN2O6.2ClH/c1-2-28(30(36)37)39-24-10-11-25-26(16-24)32-13-12-29(25)38-23-8-6-19(7-9-23)14-22(18-34)33-17-27(35)20-4-3-5-21(31)15-20;;/h3-13,15-16,22,27-28,33-35H,2,14,17-18H2,1H3,(H,36,37);2*1H/t22-,27+,28?;;/m0../s1
InChIKeyYSSGSODCPKFTFY-DZLKZQOZSA-N
XLogP5.99
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride
CID 70166002
4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride
CID 70164451
N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
CID 70164182
sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate
CID 70164492
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123722486
(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride
CID 139788504
7-chloro-4-phenoxyquinoline;hydrochloride
CID 86033185
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
2-(3-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241068
N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 90794885
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride?
The IUPAC name of 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride (CID 70163794) is 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride?
The canonical SMILES for 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride is CCC(Oc1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@@H](O)c4cccc(Cl)c4)cc3)ccnc2c1)C(=O)O.Cl.Cl.
What is the InChIKey of 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride?
The InChIKey is YSSGSODCPKFTFY-DZLKZQOZSA-N. The full InChI is InChI=1S/C30H31ClN2O6.2ClH/c1-2-28(30(36)37)39-24-10-11-25-26(16-24)32-13-12-29(25)38-23-8-6-19(7-9-23)14-22(18-34)33-17-27(35)20-4-3-5-21(31)15-20;;/h3-13,15-16,22,27-28,33-35H,2,14,17-18H2,1H3,(H,36,37);2*1H/t22-,27+,28?;;/m0../s1.
What are the key properties of 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride?
2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride has a molecular weight of 623.96 g/mol, XLogP of 5.99, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride is sourced from PubChem (CID 70163794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).