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

C25H25N3O2 — CID 86729286

IUPAC1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H25N3O2/c29-21(15-28-12-11-18-5-1-2-6-20(18)14-28)16-30-22-8-3-7-19(13-22)23-9-4-10-24-25(23)27-17-26-24/h1-10,13,17,21,29H,11-12,14-16H2,(H,26,27)
InChIKeyKRYNVEJDIKJPAT-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.03
Rot. Bonds6

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

1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 86729286) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID86729286
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H25N3O2/c29-21(15-28-12-11-18-5-1-2-6-20(18)14-28)16-30-22-8-3-7-19(13-22)23-9-4-10-24-25(23)27-17-26-24/h1-10,13,17,21,29H,11-12,14-16H2,(H,26,27)
InChIKeyKRYNVEJDIKJPAT-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-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 86729286) is 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is KRYNVEJDIKJPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-21(15-28-12-11-18-5-1-2-6-20(18)14-28)16-30-22-8-3-7-19(13-22)23-9-4-10-24-25(23)27-17-26-24/h1-10,13,17,21,29H,11-12,14-16H2,(H,26,27).
What are the key properties of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)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-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 86729286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).