3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one

C21H19NO5 — CID 10021739

IUPAC3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
SMILESC=Cc1cc2c(cc1-c1cc3ccc(OC)c(OC)c3c(=O)n1C)OCO2
InChIInChI=1S/C21H19NO5/c1-5-12-9-17-18(27-11-26-17)10-14(12)15-8-13-6-7-16(24-3)20(25-4)19(13)21(23)22(15)2/h5-10H,1,11H2,2-4H3
InChIKeyOAFRBBKOQSCMAI-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.59
Rot. Bonds4

About 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one

3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one (PubChem CID 10021739) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
PubChem CID10021739
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
SMILESC=Cc1cc2c(cc1-c1cc3ccc(OC)c(OC)c3c(=O)n1C)OCO2
InChIInChI=1S/C21H19NO5/c1-5-12-9-17-18(27-11-26-17)10-14(12)15-8-13-6-7-16(24-3)20(25-4)19(13)21(23)22(15)2/h5-10H,1,11H2,2-4H3
InChIKeyOAFRBBKOQSCMAI-UHFFFAOYSA-N
XLogP3.59
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Protopine
CID 4970
Allocryptopine
CID 98570
Cryptopine
CID 72616
Oxyberberine
CID 11066
Bis(1,3)benzodioxolo(4,5-c:5',6'-g)azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-, hydrochloride (1:1)
CID 22543
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
8-Oxocoptisine
CID 5245667
8-Oxopalmatine
CID 10926678
Narceine imide
CID 5459241
5,6-dihydro-5,11-diketo-2,3-dimethoxy-6-methyl-8,9-methylenedioxy-11H-indeno(1,2-c)isoquinoline
CID 329826
6,7-dimethoxy-2-(4-methylphenyl)-3H-isoindol-1-one
CID 759234
N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 2813904

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one?
The IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one (CID 10021739) is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one is C=Cc1cc2c(cc1-c1cc3ccc(OC)c(OC)c3c(=O)n1C)OCO2.
What is the InChIKey of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one?
The InChIKey is OAFRBBKOQSCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-5-12-9-17-18(27-11-26-17)10-14(12)15-8-13-6-7-16(24-3)20(25-4)19(13)21(23)22(15)2/h5-10H,1,11H2,2-4H3.
What are the key properties of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one?
3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one has a molecular weight of 365.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 10021739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).