1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol

C23H25N3O3 — CID 90335168

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
SMILESCOc1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C23H25N3O3/c1-28-23-24-12-20(13-25-23)18-7-4-8-22(11-18)29-16-21(27)15-26-10-9-17-5-2-3-6-19(17)14-26/h2-8,11-13,21,27H,9-10,14-16H2,1H3
InChIKeyQFVFBPDFNJQVTP-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.95
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol (PubChem CID 90335168) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
PubChem CID90335168
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
SMILESCOc1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C23H25N3O3/c1-28-23-24-12-20(13-25-23)18-7-4-8-22(11-18)29-16-21(27)15-26-10-9-17-5-2-3-6-19(17)14-26/h2-8,11-13,21,27H,9-10,14-16H2,1H3
InChIKeyQFVFBPDFNJQVTP-UHFFFAOYSA-N
XLogP2.95
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 145030830
1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335271
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
CID 70037857
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol (CID 90335168) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol is COc1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol?
The InChIKey is QFVFBPDFNJQVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-23-24-12-20(13-25-23)18-7-4-8-22(11-18)29-16-21(27)15-26-10-9-17-5-2-3-6-19(17)14-26/h2-8,11-13,21,27H,9-10,14-16H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol has a molecular weight of 391.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).