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

C22H21N3O6 — CID 3734154

IUPAC5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate
SMILESCOc1c2c(cc3c1C(c1c([O-])n(-c4ccccc4)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H21N3O6/c1-24-9-8-12-10-14-18(31-11-30-14)19(29-2)15(12)17(24)16-20(26)23-22(28)25(21(16)27)13-6-4-3-5-7-13/h3-7,10,17,27H,8-9,11H2,1-2H3,(H,23,26,28)
InChIKeySKGPXAHDBSIOCM-UHFFFAOYSA-N
MW423.43 g/mol
LogP-0.50
Rot. Bonds3

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

5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate (PubChem CID 3734154) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 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)-2,6-dioxo-3-phenylpyrimidin-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)-2,6-dioxo-3-phenylpyrimidin-4-olate
PubChem CID3734154
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate
SMILESCOc1c2c(cc3c1C(c1c([O-])n(-c4ccccc4)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H21N3O6/c1-24-9-8-12-10-14-18(31-11-30-14)19(29-2)15(12)17(24)16-20(26)23-22(28)25(21(16)27)13-6-4-3-5-7-13/h3-7,10,17,27H,8-9,11H2,1-2H3,(H,23,26,28)
InChIKeySKGPXAHDBSIOCM-UHFFFAOYSA-N
XLogP-0.50
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 5-0.50
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)-2,6-dioxo-3-phenylpyrimidin-4-olate with MolForge

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Related Compounds

5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-(4-propan-2-ylphenyl)pyrimidin-4-olate
CID 3713873
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
3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 1426257
5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate
CID 1426579
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606
(2R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 7003642
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312
(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 8016709
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
CID 6569621
6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione
CID 40853374
[(1S)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethyl] acetate
CID 6567720
6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3815738

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)-2,6-dioxo-3-phenylpyrimidin-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)-2,6-dioxo-3-phenylpyrimidin-4-olate (CID 3734154) is 5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-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)-2,6-dioxo-3-phenylpyrimidin-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)-2,6-dioxo-3-phenylpyrimidin-4-olate is COc1c2c(cc3c1C(c1c([O-])n(-c4ccccc4)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)-2,6-dioxo-3-phenylpyrimidin-4-olate?
The InChIKey is SKGPXAHDBSIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-24-9-8-12-10-14-18(31-11-30-14)19(29-2)15(12)17(24)16-20(26)23-22(28)25(21(16)27)13-6-4-3-5-7-13/h3-7,10,17,27H,8-9,11H2,1-2H3,(H,23,26,28).
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)-2,6-dioxo-3-phenylpyrimidin-4-olate?
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate has a molecular weight of 423.43 g/mol, XLogP of -0.50, 3 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)-2,6-dioxo-3-phenylpyrimidin-4-olate is sourced from PubChem (CID 3734154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).