(3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one

C23H26N2O6 — CID 5459241

IUPAC(3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2
InChIInChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11-
InChIKeyFNVOXTXQQPJYRS-WJDWOHSUSA-N
MW426.47 g/mol
LogP2.79
Rot. Bonds7

About (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one

(3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one (PubChem CID 5459241) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one.

Molecular Properties

Compound Name(3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one
PubChem CID5459241
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name(3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2
InChIInChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11-
InChIKeyFNVOXTXQQPJYRS-WJDWOHSUSA-N
XLogP2.79
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one with MolForge

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Related Compounds

Oxyberberine
CID 11066
8-Oxocoptisine
CID 5245667
3-(6-Ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
CID 10021739
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide
CID 2866568
3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one
CID 14667358
2-[(3,4,5-Trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 12250372
17,18-Dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,11,16(21),17,19-octaen-15-one
CID 56665204
2-[(3,4-Dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one
CID 127034716
8-Methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one
CID 127037099
N-[4-(6,7-dimethoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]acetamide
CID 776110
Coulteropine
CID 371260
Aristoyagonine
CID 11163579

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one?
The IUPAC name of (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one (CID 5459241) is (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one.
What is the SMILES notation for (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one?
The canonical SMILES for (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one is COc1ccc2c(c1OC)C(=O)N/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2.
What is the InChIKey of (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one?
The InChIKey is FNVOXTXQQPJYRS-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11-.
What are the key properties of (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one?
(3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one has a molecular weight of 426.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one is sourced from PubChem (CID 5459241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).