(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol

C24H25N3O2S — CID 70037857

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
SMILESCn1nc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c2ccsc21
InChIInChI=1S/C24H25N3O2S/c1-26-24-22(10-12-30-24)23(25-26)18-7-4-8-21(13-18)29-16-20(28)15-27-11-9-17-5-2-3-6-19(17)14-27/h2-8,10,12-13,20,28H,9,11,14-16H2,1H3/t20-/m1/s1
InChIKeyRHOBDPGTRPSWQZ-HXUWFJFHSA-N
MW419.55 g/mol
LogP4.10
Rot. Bonds6

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol (PubChem CID 70037857) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
PubChem CID70037857
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
SMILESCn1nc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c2ccsc21
InChIInChI=1S/C24H25N3O2S/c1-26-24-22(10-12-30-24)23(25-26)18-7-4-8-21(13-18)29-16-20(28)15-27-11-9-17-5-2-3-6-19(17)14-27/h2-8,10,12-13,20,28H,9,11,14-16H2,1H3/t20-/m1/s1
InChIKeyRHOBDPGTRPSWQZ-HXUWFJFHSA-N
XLogP4.10
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
CID 58928272
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-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262
1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335271
1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90248314
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
CID 144654953
(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-(2,6-dimethylphenoxy)propan-2-ol
CID 829797

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol?
The IUPAC name of (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) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol is Cn1nc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c2ccsc21.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol?
The InChIKey is RHOBDPGTRPSWQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-26-24-22(10-12-30-24)23(25-26)18-7-4-8-21(13-18)29-16-20(28)15-27-11-9-17-5-2-3-6-19(17)14-27/h2-8,10,12-13,20,28H,9,11,14-16H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 419.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 70037857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).