1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C25H27NO2 — CID 4963217

IUPAC1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COC(c1ccccc1)c1ccccc1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27NO2/c27-24(18-26-16-15-20-9-7-8-14-23(20)17-26)19-28-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,24-25,27H,15-19H2
InChIKeyGUNQOZRFBCLYMX-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.21
Rot. Bonds7

About 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 4963217) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID4963217
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COC(c1ccccc1)c1ccccc1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27NO2/c27-24(18-26-16-15-20-9-7-8-14-23(20)17-26)19-28-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,24-25,27H,15-19H2
InChIKeyGUNQOZRFBCLYMX-UHFFFAOYSA-N
XLogP4.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 4963217) is 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COC(c1ccccc1)c1ccccc1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is GUNQOZRFBCLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c27-24(18-26-16-15-20-9-7-8-14-23(20)17-26)19-28-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,24-25,27H,15-19H2.
What are the key properties of 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 373.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 4963217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).