1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride

C21H26ClNO3 — CID 2983747

IUPAC1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-2-21(24)17-7-9-20(10-8-17)25-15-19(23)14-22-12-11-16-5-3-4-6-18(16)13-22;/h3-10,19,23H,2,11-15H2,1H3;1H
InChIKeyRWEMIWFXVOCMDK-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.50
Rot. Bonds7

About 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride

1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride (PubChem CID 2983747) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
PubChem CID2983747
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-2-21(24)17-7-9-20(10-8-17)25-15-19(23)14-22-12-11-16-5-3-4-6-18(16)13-22;/h3-10,19,23H,2,11-15H2,1H3;1H
InChIKeyRWEMIWFXVOCMDK-UHFFFAOYSA-N
XLogP3.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride (CID 2983747) is 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride is CCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl.
What is the InChIKey of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
The InChIKey is RWEMIWFXVOCMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-2-21(24)17-7-9-20(10-8-17)25-15-19(23)14-22-12-11-16-5-3-4-6-18(16)13-22;/h3-10,19,23H,2,11-15H2,1H3;1H.
What are the key properties of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride?
1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 2983747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).