6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C18H19NO6 — CID 3242661

IUPAC6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(C)o1)N(C)C2=O
InChIInChI=1S/C18H19NO6/c1-9-5-6-12(25-9)16-15(18(21)22)10-7-13(23-3)14(24-4)8-11(10)17(20)19(16)2/h5-8,15-16H,1-4H3,(H,21,22)
InChIKeyLXFKCHWWNPMDJI-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.60
Rot. Bonds4

About 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3242661) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3242661
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(C)o1)N(C)C2=O
InChIInChI=1S/C18H19NO6/c1-9-5-6-12(25-9)16-15(18(21)22)10-7-13(23-3)14(24-4)8-11(10)17(20)19(16)2/h5-8,15-16H,1-4H3,(H,21,22)
InChIKeyLXFKCHWWNPMDJI-UHFFFAOYSA-N
XLogP2.60
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

Methyl 4-((2-(cyclopropanecarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
CID 3239725
2-(2-Furylmethyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 2826345
(6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)(5-methylfuran-2-yl)methanone
CID 17584605
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furoyl]glycine
CID 900800
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furoyl]phenylalanine
CID 3157212
N-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-yl]carbonyl}glutamic acid
CID 648220
2-[[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furanyl]-oxomethyl]amino]pentanedioic acid dimethyl ester
CID 652367
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-methyl-butyric acid
CID 655924
2-(Furan-2-carbonyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 2938063
6,7-Diethoxy-3-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3236666
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 3242179
6,7-Diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3245973

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3242661) is 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(C)o1)N(C)C2=O.
What is the InChIKey of 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is LXFKCHWWNPMDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-9-5-6-12(25-9)16-15(18(21)22)10-7-13(23-3)14(24-4)8-11(10)17(20)19(16)2/h5-8,15-16H,1-4H3,(H,21,22).
What are the key properties of 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3242661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).