3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one

C21H21NO7 — CID 3496496

IUPAC3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2O)OCO3)CCN1C
InChIInChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3
InChIKeyLMGZCSKYOKDBES-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.58
Rot. Bonds3

About 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one

3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3496496) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3496496
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2O)OCO3)CCN1C
InChIInChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3
InChIKeyLMGZCSKYOKDBES-UHFFFAOYSA-N
XLogP2.58
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Noscapine
CID 275196
(-)-Hydrastine
CID 197835
Bicuculline
CID 10237
Narciclasine
CID 72376
1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-
CID 1309
(+)-Pancratistatin
CID 441597
Noscapine Hydrochloride
CID 9933439
Gnoscopine
CID 4544
(-)-Beta-narcotine
CID 31411
1,3-Dioxolo(4,5-g)isoquinolinium, 5-((6R)-6,8-dihydro-8-oxofuro(3,4-e)-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-, iodide (1:1), (5S)-
CID 104871
1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, hydrochloride (1:1), (3S)-
CID 197834
(-)-alpha-Hydrastine
CID 442247

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3496496) is 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2O)OCO3)CCN1C.
What is the InChIKey of 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is LMGZCSKYOKDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3.
What are the key properties of 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 399.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3496496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).