2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione

C18H17N2O2+ — CID 6924140

IUPAC2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C18H16N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8,16,19H,9-11H2/p+1/t16-/m1/s1
InChIKeyOOOHRYLFPGOMKQ-MRXNPFEDSA-O
MW293.35 g/mol
LogP1.14
Rot. Bonds2

About 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione (PubChem CID 6924140) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
PubChem CID6924140
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1[NH2+]CCc2ccccc21
InChIInChI=1S/C18H16N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8,16,19H,9-11H2/p+1/t16-/m1/s1
InChIKeyOOOHRYLFPGOMKQ-MRXNPFEDSA-O
XLogP1.14
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]isoindole-1,3-dione
CID 23964124
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]isoindole-1,3-dione
CID 123735007
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
N-(2,3-dihydro-1H-inden-1-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 51273562
2-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione
CID 23283664
2-[(5-oxopyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 22958643
(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
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 4276393

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione (CID 6924140) is 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1[NH2+]CCc2ccccc21.
What is the InChIKey of 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is OOOHRYLFPGOMKQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H16N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8,16,19H,9-11H2/p+1/t16-/m1/s1.
What are the key properties of 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione?
2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 293.35 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6924140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).