(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride

C19H23ClN2O3 — CID 161464319

IUPAC(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride
SMILESCOc1cc(C(=O)CC[C@@H](O)[C@@H]2Cc3ccccc3CN2)ccn1.Cl
InChIInChI=1S/C19H22N2O3.ClH/c1-24-19-11-14(8-9-20-19)17(22)6-7-18(23)16-10-13-4-2-3-5-15(13)12-21-16;/h2-5,8-9,11,16,18,21,23H,6-7,10,12H2,1H3;1H/t16-,18+;/m0./s1
InChIKeyWASRXOFLIJYXAK-KUGOCAJQSA-N
MW362.86 g/mol
LogP2.55
Rot. Bonds6

About (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride

(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride (PubChem CID 161464319) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride
PubChem CID161464319
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride
SMILESCOc1cc(C(=O)CC[C@@H](O)[C@@H]2Cc3ccccc3CN2)ccn1.Cl
InChIInChI=1S/C19H22N2O3.ClH/c1-24-19-11-14(8-9-20-19)17(22)6-7-18(23)16-10-13-4-2-3-5-15(13)12-21-16;/h2-5,8-9,11,16,18,21,23H,6-7,10,12H2,1H3;1H/t16-,18+;/m0./s1
InChIKeyWASRXOFLIJYXAK-KUGOCAJQSA-N
XLogP2.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride
CID 160722144
(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
CID 159421018
2-[(2S)-2-hydroxy-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]benzamide
CID 153284714
1-(2-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768290
2-methoxy-N-(2-phenylethyl)pyridine-4-carboxamide
CID 84580463
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
6-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-2,7-naphthyridine
CID 139462130
N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-2-methoxypyridine-4-carboxamide
CID 97407824
1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(2-methoxy-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927436
6-(1-acetylpiperidin-4-yl)oxy-2-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 130406155
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
N-[1-[(2-methoxy-4-pyridinyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86919506

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride?
The IUPAC name of (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride (CID 161464319) is (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride?
The canonical SMILES for (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride is COc1cc(C(=O)CC[C@@H](O)[C@@H]2Cc3ccccc3CN2)ccn1.Cl.
What is the InChIKey of (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride?
The InChIKey is WASRXOFLIJYXAK-KUGOCAJQSA-N. The full InChI is InChI=1S/C19H22N2O3.ClH/c1-24-19-11-14(8-9-20-19)17(22)6-7-18(23)16-10-13-4-2-3-5-15(13)12-21-16;/h2-5,8-9,11,16,18,21,23H,6-7,10,12H2,1H3;1H/t16-,18+;/m0./s1.
What are the key properties of (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride?
(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride has a molecular weight of 362.86 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 161464319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).