1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol

C25H33NO3 — CID 147366412

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol
SMILESOC(COc1cccc(CCC2CCOCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H33NO3/c27-24(18-26-13-10-22-5-1-2-6-23(22)17-26)19-29-25-7-3-4-21(16-25)9-8-20-11-14-28-15-12-20/h1-7,16,20,24,27H,8-15,17-19H2
InChIKeyDIGINUFWMBESHV-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.84
Rot. Bonds8

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol (PubChem CID 147366412) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol
PubChem CID147366412
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol
SMILESOC(COc1cccc(CCC2CCOCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H33NO3/c27-24(18-26-13-10-22-5-1-2-6-23(22)17-26)19-29-25-7-3-4-21(16-25)9-8-20-11-14-28-15-12-20/h1-7,16,20,24,27H,8-15,17-19H2
InChIKeyDIGINUFWMBESHV-UHFFFAOYSA-N
XLogP3.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)propan-2-ol
CID 148520732
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol (CID 147366412) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol is OC(COc1cccc(CCC2CCOCC2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol?
The InChIKey is DIGINUFWMBESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c27-24(18-26-13-10-22-5-1-2-6-23(22)17-26)19-29-25-7-3-4-21(16-25)9-8-20-11-14-28-15-12-20/h1-7,16,20,24,27H,8-15,17-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol has a molecular weight of 395.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 147366412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).