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

C26H27N3O2 — CID 90335162

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol
SMILESCn1ncc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21
InChIInChI=1S/C26H27N3O2/c1-28-26-10-9-21(13-23(26)15-27-28)20-7-4-8-25(14-20)31-18-24(30)17-29-12-11-19-5-2-3-6-22(19)16-29/h2-10,13-15,24,30H,11-12,16-18H2,1H3
InChIKeyHIZGCKWNKSVHDJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol (PubChem CID 90335162) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol
PubChem CID90335162
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol
SMILESCn1ncc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21
InChIInChI=1S/C26H27N3O2/c1-28-26-10-9-21(13-23(26)15-27-28)20-7-4-8-25(14-20)31-18-24(30)17-29-12-11-19-5-2-3-6-22(19)16-29/h2-10,13-15,24,30H,11-12,16-18H2,1H3
InChIKeyHIZGCKWNKSVHDJ-UHFFFAOYSA-N
XLogP4.04
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol (CID 90335162) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol is Cn1ncc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is HIZGCKWNKSVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-28-26-10-9-21(13-23(26)15-27-28)20-7-4-8-25(14-20)31-18-24(30)17-29-12-11-19-5-2-3-6-22(19)16-29/h2-10,13-15,24,30H,11-12,16-18H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 413.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylindazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).