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

C17H23NO4 — CID 3288889

IUPAC1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
SMILESCOc1c2c(cc3c1C(CC(=O)C(C)C)N(C)CC3)OCO2
InChIInChI=1S/C17H23NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyYUMYKNOGIGNCRN-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.57
Rot. Bonds4

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

1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one (PubChem CID 3288889) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
PubChem CID3288889
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
SMILESCOc1c2c(cc3c1C(CC(=O)C(C)C)N(C)CC3)OCO2
InChIInChI=1S/C17H23NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyYUMYKNOGIGNCRN-UHFFFAOYSA-N
XLogP2.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one (CID 3288889) is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one is COc1c2c(cc3c1C(CC(=O)C(C)C)N(C)CC3)OCO2.
What is the InChIKey of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one?
The InChIKey is YUMYKNOGIGNCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12H,5-6,8-9H2,1-4H3.
What are the key properties of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one?
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one has a molecular weight of 305.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one is sourced from PubChem (CID 3288889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).