6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone

C34H41N3O6S — CID 145316351

IUPAC6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone
SMILESCC(=O)c1cc2c(c(S(=O)(=O)O)c1)CN(C)C2.CC(=O)c1ccc2c(c1)CCN(C)C2.CC(=O)c1ccc2c(c1)CN(C)C2
InChIInChI=1S/C12H15NO.C11H13NO4S.C11H13NO/c1-9(14)10-3-4-12-8-13(2)6-5-11(12)7-10;1-7(13)8-3-9-5-12(2)6-10(9)11(4-8)17(14,15)16;1-8(13)9-3-4-10-6-12(2)7-11(10)5-9/h3-4,7H,5-6,8H2,1-2H3;3-4H,5-6H2,1-2H3,(H,14,15,16);3-5H,6-7H2,1-2H3
InChIKeyJQOSVWOQRYXNJF-UHFFFAOYSA-N
MW619.78 g/mol
LogP4.79
Rot. Bonds4

About 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone

6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone (PubChem CID 145316351) has the molecular formula C34H41N3O6S and a molecular weight of 619.78 g/mol. Its IUPAC name is 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone
PubChem CID145316351
Molecular FormulaC34H41N3O6S
Molecular Weight619.78 g/mol
Exact Mass619.27
IUPAC Name6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone
SMILESCC(=O)c1cc2c(c(S(=O)(=O)O)c1)CN(C)C2.CC(=O)c1ccc2c(c1)CCN(C)C2.CC(=O)c1ccc2c(c1)CN(C)C2
InChIInChI=1S/C12H15NO.C11H13NO4S.C11H13NO/c1-9(14)10-3-4-12-8-13(2)6-5-11(12)7-10;1-7(13)8-3-9-5-12(2)6-10(9)11(4-8)17(14,15)16;1-8(13)9-3-4-10-6-12(2)7-11(10)5-9/h3-4,7H,5-6,8H2,1-2H3;3-4H,5-6H2,1-2H3,(H,14,15,16);3-5H,6-7H2,1-2H3
InChIKeyJQOSVWOQRYXNJF-UHFFFAOYSA-N
XLogP4.79
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.78
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid
CID 129149506
5-acetyl-2-(methylaminomethyl)benzenesulfonic acid;6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;6-acetyl-2-methyl-3,4-dihydro-1H-isoquinoline-8-sulfonic acid;7-acetyl-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonic acid;bis(3,7-diacetylnaphthalene-1,5-disulfonic acid);5,8-diacetylnaphthalene-1-sulfonic acid;1-(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone;1-[4-(methylaminomethyl)phenyl]ethanone;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone;sulfur trioxide
CID 160802261
2-methyl-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 143924095
hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline
CID 173214818
2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 84613951
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone
CID 123734525
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
CID 67161719
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 68590313

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone?
The IUPAC name of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone (CID 145316351) is 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone.
What is the SMILES notation for 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone?
The canonical SMILES for 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone is CC(=O)c1cc2c(c(S(=O)(=O)O)c1)CN(C)C2.CC(=O)c1ccc2c(c1)CCN(C)C2.CC(=O)c1ccc2c(c1)CN(C)C2.
What is the InChIKey of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone?
The InChIKey is JQOSVWOQRYXNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C11H13NO4S.C11H13NO/c1-9(14)10-3-4-12-8-13(2)6-5-11(12)7-10;1-7(13)8-3-9-5-12(2)6-10(9)11(4-8)17(14,15)16;1-8(13)9-3-4-10-6-12(2)7-11(10)5-9/h3-4,7H,5-6,8H2,1-2H3;3-4H,5-6H2,1-2H3,(H,14,15,16);3-5H,6-7H2,1-2H3.
What are the key properties of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone?
6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone has a molecular weight of 619.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone is sourced from PubChem (CID 145316351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).