2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C21H18N4O4S — CID 3242435

IUPAC2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C21H18N4O4S/c26-20-16-7-3-4-8-17(16)21(27)24(20)12-18-15-6-2-1-5-14(15)9-10-25(18)30(28,29)19-11-22-13-23-19/h1-8,11,13,18H,9-10,12H2,(H,22,23)
InChIKeyASNLWMSJHYKSIL-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.99
Rot. Bonds4

About 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 3242435) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID3242435
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C21H18N4O4S/c26-20-16-7-3-4-8-17(16)21(27)24(20)12-18-15-6-2-1-5-14(15)9-10-25(18)30(28,29)19-11-22-13-23-19/h1-8,11,13,18H,9-10,12H2,(H,22,23)
InChIKeyASNLWMSJHYKSIL-UHFFFAOYSA-N
XLogP1.99
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

N-[3-(1H-imidazol-1-yl)propyl]-8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-14-sulfonamide
CID 10002219
2-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243024
N-benzyl-1-(1H-imidazol-4-ylsulfonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 6621932
1-(1H-imidazol-5-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4-piperidinecarboxamide
CID 3236120
1-(1H-imidazol-5-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 5309242
3-[5-(4-fluoroimidazol-1-yl)sulfonyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168190708
US9656955, Example 19
CID 90404610
US9656955, Example 35
CID 90405491
US9656955, Example 18
CID 90405617
US9656955, Example 17
CID 90406766
CRBN binding site blocker EM12-SO2Im
CID 171378827
US9656955, Example 24
CID 90405625

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 3242435) is 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1.
What is the InChIKey of 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is ASNLWMSJHYKSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-20-16-7-3-4-8-17(16)21(27)24(20)12-18-15-6-2-1-5-14(15)9-10-25(18)30(28,29)19-11-22-13-23-19/h1-8,11,13,18H,9-10,12H2,(H,22,23).
What are the key properties of 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 422.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 3242435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).