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

C26H27N3O2 — CID 86729238

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESCn1cnc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21
InChIInChI=1S/C26H27N3O2/c1-28-18-27-25-14-21(9-10-26(25)28)20-7-4-8-24(13-20)31-17-23(30)16-29-12-11-19-5-2-3-6-22(19)15-29/h2-10,13-14,18,23,30H,11-12,15-17H2,1H3
InChIKeyNETFEXKPQFDURR-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (PubChem CID 86729238) 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-methylbenzimidazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
PubChem CID86729238
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESCn1cnc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21
InChIInChI=1S/C26H27N3O2/c1-28-18-27-25-14-21(9-10-26(25)28)20-7-4-8-24(13-20)31-17-23(30)16-29-12-11-19-5-2-3-6-22(19)15-29/h2-10,13-14,18,23,30H,11-12,15-17H2,1H3
InChIKeyNETFEXKPQFDURR-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

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (CID 86729238) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol is Cn1cnc2cc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is NETFEXKPQFDURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-28-18-27-25-14-21(9-10-26(25)28)20-7-4-8-24(13-20)31-17-23(30)16-29-12-11-19-5-2-3-6-22(19)15-29/h2-10,13-14,18,23,30H,11-12,15-17H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylbenzimidazol-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-methylbenzimidazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 86729238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).