(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride

C21H28Cl2N2O3 — CID 160722144

IUPAC(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride
SMILESCC(C)Oc1cncc(C(=O)CC[C@@H](O)[C@@H]2Cc3ccccc3CN2)c1.Cl.Cl
InChIInChI=1S/C21H26N2O3.2ClH/c1-14(2)26-18-9-17(11-22-13-18)20(24)7-8-21(25)19-10-15-5-3-4-6-16(15)12-23-19;;/h3-6,9,11,13-14,19,21,23,25H,7-8,10,12H2,1-2H3;2*1H/t19-,21+;;/m0../s1
InChIKeyJHAIBMDFRCHLTQ-OYQUNXGCSA-N
MW427.37 g/mol
LogP3.75
Rot. Bonds7

About (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride

(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride (PubChem CID 160722144) has the molecular formula C21H28Cl2N2O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride
PubChem CID160722144
Molecular FormulaC21H28Cl2N2O3
Molecular Weight427.37 g/mol
Exact Mass426.15
IUPAC Name(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride
SMILESCC(C)Oc1cncc(C(=O)CC[C@@H](O)[C@@H]2Cc3ccccc3CN2)c1.Cl.Cl
InChIInChI=1S/C21H26N2O3.2ClH/c1-14(2)26-18-9-17(11-22-13-18)20(24)7-8-21(25)19-10-15-5-3-4-6-16(15)12-23-19;;/h3-6,9,11,13-14,19,21,23,25H,7-8,10,12H2,1-2H3;2*1H/t19-,21+;;/m0../s1
InChIKeyJHAIBMDFRCHLTQ-OYQUNXGCSA-N
XLogP3.75
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-hydroxy-1-(2-methoxy-4-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;hydrochloride
CID 161464319
4-phenyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 105124809
1-(5-propan-2-yloxy-3-pyridinyl)-2-pyrrolidin-2-ylethanone
CID 116560870
2-[2-[(4R)-4-hydroxy-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butanoyl]phenoxy]acetamide
CID 162073018
2-piperidin-4-yl-1-(5-propan-2-yloxy-3-pyridinyl)ethanone
CID 116559903
(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
7-amino-1-(5-propan-2-yloxy-3-pyridinyl)heptan-1-one
CID 116551477
1-(5-propan-2-yloxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105124806
2-(2,3-difluorophenyl)-1-(5-propan-2-yloxy-3-pyridinyl)ethanone
CID 115794720
1-(5-propan-2-yloxy-3-pyridinyl)-2-propylpentan-1-one
CID 115794638
4-amino-2-methyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116594885
2-amino-2-ethyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116592678

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride?
The IUPAC name of (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) is (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride is CC(C)Oc1cncc(C(=O)CC[C@@H](O)[C@@H]2Cc3ccccc3CN2)c1.Cl.Cl.
What is the InChIKey of (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride?
The InChIKey is JHAIBMDFRCHLTQ-OYQUNXGCSA-N. The full InChI is InChI=1S/C21H26N2O3.2ClH/c1-14(2)26-18-9-17(11-22-13-18)20(24)7-8-21(25)19-10-15-5-3-4-6-16(15)12-23-19;;/h3-6,9,11,13-14,19,21,23,25H,7-8,10,12H2,1-2H3;2*1H/t19-,21+;;/m0../s1.
What are the key properties of (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride?
(4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride has a molecular weight of 427.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-1-(5-propan-2-yloxy-3-pyridinyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 160722144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).