2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one

C20H22N2O2 — CID 90307279

IUPAC2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c23-18(13-21-10-9-15-5-1-2-6-16(15)11-21)14-22-12-17-7-3-4-8-19(17)20(22)24/h1-8,18,23H,9-14H2/t18-/m0/s1
InChIKeyJQRXBAVFEKQFJX-SFHVURJKSA-N
MW322.41 g/mol
LogP2.06
Rot. Bonds4

About 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one (PubChem CID 90307279) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
PubChem CID90307279
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c23-18(13-21-10-9-15-5-1-2-6-16(15)11-21)14-22-12-17-7-3-4-8-19(17)20(22)24/h1-8,18,23H,9-14H2/t18-/m0/s1
InChIKeyJQRXBAVFEKQFJX-SFHVURJKSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one with MolForge

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
CID 175340157
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
1-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]piperidin-2-one
CID 139437746
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
CID 156730498
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 139468047
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one (CID 90307279) is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one?
The InChIKey is JQRXBAVFEKQFJX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-18(13-21-10-9-15-5-1-2-6-16(15)11-21)14-22-12-17-7-3-4-8-19(17)20(22)24/h1-8,18,23H,9-14H2/t18-/m0/s1.
What are the key properties of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one?
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one has a molecular weight of 322.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one is sourced from PubChem (CID 90307279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).