1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol

C25H25N3O2 — CID 86729235

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3cn[nH]c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H25N3O2/c29-23(16-28-11-10-18-4-1-2-5-22(18)15-28)17-30-24-7-3-6-19(12-24)20-8-9-21-14-26-27-25(21)13-20/h1-9,12-14,23,29H,10-11,15-17H2,(H,26,27)
InChIKeyNZRSCPPEGJHBCC-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.03
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol (PubChem CID 86729235) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol
PubChem CID86729235
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3cn[nH]c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H25N3O2/c29-23(16-28-11-10-18-4-1-2-5-22(18)15-28)17-30-24-7-3-6-19(12-24)20-8-9-21-14-26-27-25(21)13-20/h1-9,12-14,23,29H,10-11,15-17H2,(H,26,27)
InChIKeyNZRSCPPEGJHBCC-UHFFFAOYSA-N
XLogP4.03
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol (CID 86729235) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol is OC(COc1cccc(-c2ccc3cn[nH]c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol?
The InChIKey is NZRSCPPEGJHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-23(16-28-11-10-18-4-1-2-5-22(18)15-28)17-30-24-7-3-6-19(12-24)20-8-9-21-14-26-27-25(21)13-20/h1-9,12-14,23,29H,10-11,15-17H2,(H,26,27).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 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-(1H-indazol-6-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 86729235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).