5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride

C21H25ClN2O4 — CID 69448117

IUPAC5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3c2ccc[n+]3[O-])cc1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-14(12-15-5-7-16(27-2)8-6-15)22-13-20(25)17-9-10-19(24)21-18(17)4-3-11-23(21)26;/h3-11,14,20,22,24-25H,12-13H2,1-2H3;1H/t14-,20+;/m1./s1
InChIKeyRYMLBRLYYSQVSI-MRVNXENUSA-N
MW404.89 g/mol
LogP2.86
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride (PubChem CID 69448117) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride
PubChem CID69448117
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride
SMILESCOc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3c2ccc[n+]3[O-])cc1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-14(12-15-5-7-16(27-2)8-6-15)22-13-20(25)17-9-10-19(24)21-18(17)4-3-11-23(21)26;/h3-11,14,20,22,24-25H,12-13H2,1-2H3;1H/t14-,20+;/m1./s1
InChIKeyRYMLBRLYYSQVSI-MRVNXENUSA-N
XLogP2.86
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]quinolin-8-ol;hydrochloride
CID 174997330
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
CID 53357398
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid
CID 57009372
N-[1-[4-(4-methoxyphenyl)phenyl]propan-2-yl]-2-methylpropan-1-amine
CID 82262403
1-(4-methoxyphenyl)-N-(2-methoxypropyl)propan-2-amine
CID 102696593
2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol
CID 67934224
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 123134656
1-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylidenepent-4-en-2-ol
CID 123192488
1-(3-amino-4-hydroxyphenyl)-2-hydroxy-3-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one
CID 141230436
2-amino-4-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenol;N-[2-hydroxy-5-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 159413933

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride (CID 69448117) is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride is COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3c2ccc[n+]3[O-])cc1.Cl.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride?
The InChIKey is RYMLBRLYYSQVSI-MRVNXENUSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c1-14(12-15-5-7-16(27-2)8-6-15)22-13-20(25)17-9-10-19(24)21-18(17)4-3-11-23(21)26;/h3-11,14,20,22,24-25H,12-13H2,1-2H3;1H/t14-,20+;/m1./s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride?
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride is sourced from PubChem (CID 69448117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).