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

C25H27N3O6 — CID 3713873

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-(4-propan-2-ylphenyl)pyrimidin-4-olate
SMILESCOc1c2c(cc3c1C(c1c([O-])n(-c4ccc(C(C)C)cc4)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C25H27N3O6/c1-13(2)14-5-7-16(8-6-14)28-24(30)19(23(29)26-25(28)31)20-18-15(9-10-27(20)3)11-17-21(22(18)32-4)34-12-33-17/h5-8,11,13,20,30H,9-10,12H2,1-4H3,(H,26,29,31)
InChIKeyQARNCIKFDHQLRH-UHFFFAOYSA-N
MW465.51 g/mol
LogP0.62
Rot. Bonds4

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-(4-propan-2-ylphenyl)pyrimidin-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-(4-propan-2-ylphenyl)pyrimidin-4-olate (PubChem CID 3713873) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 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-(4-propan-2-ylphenyl)pyrimidin-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-(4-propan-2-ylphenyl)pyrimidin-4-olate
PubChem CID3713873
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
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-(4-propan-2-ylphenyl)pyrimidin-4-olate
SMILESCOc1c2c(cc3c1C(c1c([O-])n(-c4ccc(C(C)C)cc4)c(=O)[nH]c1=O)[NH+](C)CC3)OCO2
InChIInChI=1S/C25H27N3O6/c1-13(2)14-5-7-16(8-6-14)28-24(30)19(23(29)26-25(28)31)20-18-15(9-10-27(20)3)11-17-21(22(18)32-4)34-12-33-17/h5-8,11,13,20,30H,9-10,12H2,1-4H3,(H,26,29,31)
InChIKeyQARNCIKFDHQLRH-UHFFFAOYSA-N
XLogP0.62
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.62
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-(4-propan-2-ylphenyl)pyrimidin-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)-2,6-dioxo-3-(4-propan-2-ylphenyl)pyrimidin-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-(4-propan-2-ylphenyl)pyrimidin-4-olate (CID 3713873) 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-(4-propan-2-ylphenyl)pyrimidin-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-(4-propan-2-ylphenyl)pyrimidin-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-(4-propan-2-ylphenyl)pyrimidin-4-olate is COc1c2c(cc3c1C(c1c([O-])n(-c4ccc(C(C)C)cc4)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-(4-propan-2-ylphenyl)pyrimidin-4-olate?
The InChIKey is QARNCIKFDHQLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-13(2)14-5-7-16(8-6-14)28-24(30)19(23(29)26-25(28)31)20-18-15(9-10-27(20)3)11-17-21(22(18)32-4)34-12-33-17/h5-8,11,13,20,30H,9-10,12H2,1-4H3,(H,26,29,31).
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-(4-propan-2-ylphenyl)pyrimidin-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-(4-propan-2-ylphenyl)pyrimidin-4-olate has a molecular weight of 465.51 g/mol, XLogP of 0.62, 4 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-(4-propan-2-ylphenyl)pyrimidin-4-olate is sourced from PubChem (CID 3713873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).