ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride

C29H32Cl3N3O5 — CID 70166002

IUPACethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride
SMILESCCOC(=O)Nc1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)c4cccc(Cl)c4)cc3)ccnc2c1.Cl.Cl
InChIInChI=1S/C29H30ClN3O5.2ClH/c1-2-37-29(36)33-22-8-11-25-26(16-22)31-13-12-28(25)38-24-9-6-19(7-10-24)14-23(18-34)32-17-27(35)20-4-3-5-21(30)15-20;;/h3-13,15-16,23,27,32,34-35H,2,14,17-18H2,1H3,(H,33,36);2*1H/t23-,27-;;/m0../s1
InChIKeyOQEVXKXXARAVFT-NGDIEAGRSA-N
MW608.95 g/mol
LogP6.32
Rot. Bonds11

About ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride

ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride (PubChem CID 70166002) has the molecular formula C29H32Cl3N3O5 and a molecular weight of 608.95 g/mol. Its IUPAC name is ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride.

Molecular Properties

Compound Nameethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride
PubChem CID70166002
Molecular FormulaC29H32Cl3N3O5
Molecular Weight608.95 g/mol
Exact Mass607.14
IUPAC Nameethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride
SMILESCCOC(=O)Nc1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)c4cccc(Cl)c4)cc3)ccnc2c1.Cl.Cl
InChIInChI=1S/C29H30ClN3O5.2ClH/c1-2-37-29(36)33-22-8-11-25-26(16-22)31-13-12-28(25)38-24-9-6-19(7-10-24)14-23(18-34)32-17-27(35)20-4-3-5-21(30)15-20;;/h3-13,15-16,23,27,32,34-35H,2,14,17-18H2,1H3,(H,33,36);2*1H/t23-,27-;;/m0../s1
InChIKeyOQEVXKXXARAVFT-NGDIEAGRSA-N
XLogP6.32
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
CID 70163794
4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide;dihydrochloride
CID 70164451
ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride
CID 70163766
N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
CID 70164182
(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
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 90794885
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate
CID 67847911
7-chloro-4-phenoxyquinoline;hydrochloride
CID 86033185

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride?
The IUPAC name of ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride (CID 70166002) is ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride.
What is the SMILES notation for ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride?
The canonical SMILES for ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride is CCOC(=O)Nc1ccc2c(Oc3ccc(C[C@@H](CO)NC[C@H](O)c4cccc(Cl)c4)cc3)ccnc2c1.Cl.Cl.
What is the InChIKey of ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride?
The InChIKey is OQEVXKXXARAVFT-NGDIEAGRSA-N. The full InChI is InChI=1S/C29H30ClN3O5.2ClH/c1-2-37-29(36)33-22-8-11-25-26(16-22)31-13-12-28(25)38-24-9-6-19(7-10-24)14-23(18-34)32-17-27(35)20-4-3-5-21(30)15-20;;/h3-13,15-16,23,27,32,34-35H,2,14,17-18H2,1H3,(H,33,36);2*1H/t23-,27-;;/m0../s1.
What are the key properties of ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride?
ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride has a molecular weight of 608.95 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]carbamate;dihydrochloride is sourced from PubChem (CID 70166002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).