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

C24H24N4O2 — CID 90248297

IUPAC1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ccc3n[nH]nc3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H24N4O2/c29-21(15-28-11-10-17-4-1-2-5-20(17)14-28)16-30-22-7-3-6-18(12-22)19-8-9-23-24(13-19)26-27-25-23/h1-9,12-13,21,29H,10-11,14-16H2,(H,25,26,27)
InChIKeyUQEWITMMOKCINM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.42
Rot. Bonds6

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

1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90248297) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90248297
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ccc3n[nH]nc3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H24N4O2/c29-21(15-28-11-10-17-4-1-2-5-20(17)14-28)16-30-22-7-3-6-18(12-22)19-8-9-23-24(13-19)26-27-25-23/h1-9,12-13,21,29H,10-11,14-16H2,(H,25,26,27)
InChIKeyUQEWITMMOKCINM-UHFFFAOYSA-N
XLogP3.42
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol
CID 86729235
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-5-yl)phenoxy]propan-2-ol
CID 90335157
1-(3-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol
CID 45194263
4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
CID 123515489
Sdccgsbi-0116967.P001
CID 45216270
5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole
CID 167900996
6,6-dimethyl-8-piperidin-1-yl-7,8-dihydro-2H-pyrano[2,3-f]benzotriazol-7-ol
CID 14674146
2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098472
1-[(6-methyl-2H-benzotriazol-4-yl)oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
CID 21327246
1-(4-Benzhydrylpiperazin-1-yl)-3-[2-(benzotriazol-2-yl)-4-methylphenoxy]propan-2-ol
CID 23289332
8-(diethylamino)-6,6-dimethyl-7,8-dihydro-2H-pyrano[2,3-f]benzotriazol-7-ol
CID 67586910
1-(2H-benzotriazol-4-yloxy)-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol
CID 70606728

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90248297) is 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(-c2ccc3n[nH]nc3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is UQEWITMMOKCINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c29-21(15-28-11-10-17-4-1-2-5-20(17)14-28)16-30-22-7-3-6-18(12-22)19-8-9-23-24(13-19)26-27-25-23/h1-9,12-13,21,29H,10-11,14-16H2,(H,25,26,27).
What are the key properties of 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 400.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2H-benzotriazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90248297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).