2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C20H18N2O3 — CID 871058

IUPAC2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESCC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O3/c1-13(23)21-11-10-14-6-2-3-7-15(14)18(21)12-22-19(24)16-8-4-5-9-17(16)20(22)25/h2-9,18H,10-12H2,1H3/t18-/m1/s1
InChIKeyBCFIJVVCZTZDJR-GOSISDBHSA-N
MW334.38 g/mol
LogP2.43
Rot. Bonds2

About 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 871058) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID871058
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESCC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O3/c1-13(23)21-11-10-14-6-2-3-7-15(14)18(21)12-22-19(24)16-8-4-5-9-17(16)20(22)25/h2-9,18H,10-12H2,1H3/t18-/m1/s1
InChIKeyBCFIJVVCZTZDJR-GOSISDBHSA-N
XLogP2.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826
3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3544354
2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
CID 123273688
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
CID 134559789
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]isoindole-1,3-dione
CID 123735007
2-[[7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 90394055
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 871058) is 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is CC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is BCFIJVVCZTZDJR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13(23)21-11-10-14-6-2-3-7-15(14)18(21)12-22-19(24)16-8-4-5-9-17(16)20(22)25/h2-9,18H,10-12H2,1H3/t18-/m1/s1.
What are the key properties of 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 334.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 871058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).