1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid

C24H24N2O7 — CID 22048418

IUPAC1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C(N)=O)C(C)C)c3)c2cc1OC
InChIInChI=1S/C24H24N2O7/c1-12(2)22(23(25)28)33-14-7-5-6-13(8-14)21(27)20-16-10-19(32-4)18(31-3)9-15(16)17(11-26-20)24(29)30/h5-12,22H,1-4H3,(H2,25,28)(H,29,30)
InChIKeyRWHWZBZTFFRYJJ-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.07
Rot. Bonds9

About 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 22048418) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID22048418
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C(N)=O)C(C)C)c3)c2cc1OC
InChIInChI=1S/C24H24N2O7/c1-12(2)22(23(25)28)33-14-7-5-6-13(8-14)21(27)20-16-10-19(32-4)18(31-3)9-15(16)17(11-26-20)24(29)30/h5-12,22H,1-4H3,(H2,25,28)(H,29,30)
InChIKeyRWHWZBZTFFRYJJ-UHFFFAOYSA-N
XLogP3.07
TPSA138.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86595629
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
CID 11432279
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11200490
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 11329502
6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate
CID 91086273

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 22048418) is 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C(N)=O)C(C)C)c3)c2cc1OC.
What is the InChIKey of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is RWHWZBZTFFRYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-12(2)22(23(25)28)33-14-7-5-6-13(8-14)21(27)20-16-10-19(32-4)18(31-3)9-15(16)17(11-26-20)24(29)30/h5-12,22H,1-4H3,(H2,25,28)(H,29,30).
What are the key properties of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 452.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 22048418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).