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

C19H24ClN3O4 — CID 52993557

IUPAC1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride
SMILESCOc1c2c(cc3c1C(CC(=O)CCn1cccn1)N(C)CC3)OCO2.Cl
InChIInChI=1S/C19H23N3O4.ClH/c1-21-8-4-13-10-16-18(26-12-25-16)19(24-2)17(13)15(21)11-14(23)5-9-22-7-3-6-20-22;/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3;1H
InChIKeyYGWFNSYIXKCRSU-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.62
Rot. Bonds6

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

1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride (PubChem CID 52993557) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride
PubChem CID52993557
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride
SMILESCOc1c2c(cc3c1C(CC(=O)CCn1cccn1)N(C)CC3)OCO2.Cl
InChIInChI=1S/C19H23N3O4.ClH/c1-21-8-4-13-10-16-18(26-12-25-16)19(24-2)17(13)15(21)11-14(23)5-9-22-7-3-6-20-22;/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3;1H
InChIKeyYGWFNSYIXKCRSU-UHFFFAOYSA-N
XLogP2.62
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride with MolForge

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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)-4-pyrazol-1-ylbutan-2-one;hydrochloride?
The IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride (CID 52993557) is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride.
What is the SMILES notation for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride?
The canonical SMILES for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride is COc1c2c(cc3c1C(CC(=O)CCn1cccn1)N(C)CC3)OCO2.Cl.
What is the InChIKey of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride?
The InChIKey is YGWFNSYIXKCRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.ClH/c1-21-8-4-13-10-16-18(26-12-25-16)19(24-2)17(13)15(21)11-14(23)5-9-22-7-3-6-20-22;/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3;1H.
What are the key properties of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride?
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride has a molecular weight of 393.87 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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)-4-pyrazol-1-ylbutan-2-one;hydrochloride is sourced from PubChem (CID 52993557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).