5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate

C17H19N3O6 — CID 3808962

IUPAC5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate
SMILESCOc1c2c(cc3c1C(c1c([O-])n(C)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C17H19N3O6/c1-19-5-4-8-6-9-13(26-7-25-9)14(24-3)10(8)12(19)11-15(21)18-17(23)20(2)16(11)22/h6,12,22H,4-5,7H2,1-3H3,(H,18,21,23)
InChIKeyONFNURHXJYKMHO-UHFFFAOYSA-N
MW361.35 g/mol
LogP-1.96
Rot. Bonds2

About 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate

5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate (PubChem CID 3808962) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate
PubChem CID3808962
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate
SMILESCOc1c2c(cc3c1C(c1c([O-])n(C)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C17H19N3O6/c1-19-5-4-8-6-9-13(26-7-25-9)14(24-3)10(8)12(19)11-15(21)18-17(23)20(2)16(11)22/h6,12,22H,4-5,7H2,1-3H3,(H,18,21,23)
InChIKeyONFNURHXJYKMHO-UHFFFAOYSA-N
XLogP-1.96
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate (CID 3808962) is 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate is COc1c2c(cc3c1C(c1c([O-])n(C)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2.
What is the InChIKey of 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is ONFNURHXJYKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-19-5-4-8-6-9-13(26-7-25-9)14(24-3)10(8)12(19)11-15(21)18-17(23)20(2)16(11)22/h6,12,22H,4-5,7H2,1-3H3,(H,18,21,23).
What are the key properties of 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate?
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 361.35 g/mol, XLogP of -1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 3808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).