4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide

C25H26N2O3 — CID 90335165

IUPAC4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C25H26N2O3/c26-25(29)20-10-8-19(9-11-20)21-6-3-7-24(14-21)30-17-23(28)16-27-13-12-18-4-1-2-5-22(18)15-27/h1-11,14,23,28H,12-13,15-17H2,(H2,26,29)
InChIKeyGHUVJRQDWNSJDU-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.25
Rot. Bonds7

About 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide

4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide (PubChem CID 90335165) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide
PubChem CID90335165
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C25H26N2O3/c26-25(29)20-10-8-19(9-11-20)21-6-3-7-24(14-21)30-17-23(28)16-27-13-12-18-4-1-2-5-22(18)15-27/h1-11,14,23,28H,12-13,15-17H2,(H2,26,29)
InChIKeyGHUVJRQDWNSJDU-UHFFFAOYSA-N
XLogP3.25
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide?
The IUPAC name of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide (CID 90335165) is 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide.
What is the SMILES notation for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide?
The canonical SMILES for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide is NC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide?
The InChIKey is GHUVJRQDWNSJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c26-25(29)20-10-8-19(9-11-20)21-6-3-7-24(14-21)30-17-23(28)16-27-13-12-18-4-1-2-5-22(18)15-27/h1-11,14,23,28H,12-13,15-17H2,(H2,26,29).
What are the key properties of 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide?
4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide has a molecular weight of 402.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzamide is sourced from PubChem (CID 90335165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).