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

C26H25F3N2O9 — CID 86595629

IUPAC1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C(N)=O)C(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O7.C2HF3O2/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;3-2(4,5)1(6)7/h5-12,22H,1-4H3,(H2,25,28)(H,29,30);(H,6,7)
InChIKeyWDNKRTFCAJHMFV-UHFFFAOYSA-N
MW566.49 g/mol
LogP3.70
Rot. Bonds9

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

1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86595629) has the molecular formula C26H25F3N2O9 and a molecular weight of 566.49 g/mol. Its IUPAC name is 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86595629
Molecular FormulaC26H25F3N2O9
Molecular Weight566.49 g/mol
Exact Mass566.15
IUPAC Name1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C(N)=O)C(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O7.C2HF3O2/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;3-2(4,5)1(6)7/h5-12,22H,1-4H3,(H2,25,28)(H,29,30);(H,6,7)
InChIKeyWDNKRTFCAJHMFV-UHFFFAOYSA-N
XLogP3.70
TPSA175.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 22048418
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-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
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
(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
CID 87888941
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 11329502

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86595629) is 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C(N)=O)C(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WDNKRTFCAJHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7.C2HF3O2/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;3-2(4,5)1(6)7/h5-12,22H,1-4H3,(H2,25,28)(H,29,30);(H,6,7).
What are the key properties of 1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 566.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).