6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one

C26H26N2O3 — CID 90335172

IUPAC6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H26N2O3/c29-23(16-28-11-10-18-4-1-2-5-22(18)15-28)17-31-24-7-3-6-19(12-24)20-8-9-21-14-27-26(30)25(21)13-20/h1-9,12-13,23,29H,10-11,14-17H2,(H,27,30)
InChIKeyOZLUBKSIOHYRGU-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.39
Rot. Bonds6

About 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one

6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one (PubChem CID 90335172) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one
PubChem CID90335172
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H26N2O3/c29-23(16-28-11-10-18-4-1-2-5-22(18)15-28)17-31-24-7-3-6-19(12-24)20-8-9-21-14-27-26(30)25(21)13-20/h1-9,12-13,23,29H,10-11,14-17H2,(H,27,30)
InChIKeyOZLUBKSIOHYRGU-UHFFFAOYSA-N
XLogP3.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one (CID 90335172) is 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is OZLUBKSIOHYRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-23(16-28-11-10-18-4-1-2-5-22(18)15-28)17-31-24-7-3-6-19(12-24)20-8-9-21-14-27-26(30)25(21)13-20/h1-9,12-13,23,29H,10-11,14-17H2,(H,27,30).
What are the key properties of 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one?
6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 414.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 90335172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).