4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid

C20H21NO8 — CID 21155865

IUPAC4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
SMILESCOc1c2c(cc3c1C(O)N(C)CC3)OCO2.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO4.C8H6O4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5,12,14H,3-4,6H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyLJOMNEPMQLHJID-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.99
Rot. Bonds3

About 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid

4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid (PubChem CID 21155865) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid.

Molecular Properties

Compound Name4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
PubChem CID21155865
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
SMILESCOc1c2c(cc3c1C(O)N(C)CC3)OCO2.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO4.C8H6O4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5,12,14H,3-4,6H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyLJOMNEPMQLHJID-UHFFFAOYSA-N
XLogP1.99
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid with MolForge

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Related Compounds

bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
CID 3083944
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol
CID 3343202
(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
CID 99086485
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile
CID 98367886
1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3334786
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
CID 52993880
acetic acid;(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 174998224

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid?
The IUPAC name of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid (CID 21155865) is 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid.
What is the SMILES notation for 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid?
The canonical SMILES for 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid is COc1c2c(cc3c1C(O)N(C)CC3)OCO2.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid?
The InChIKey is LJOMNEPMQLHJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C8H6O4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5,12,14H,3-4,6H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid?
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid has a molecular weight of 403.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid is sourced from PubChem (CID 21155865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).