2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid

C28H24N2O6 — CID 170559344

IUPAC2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OCc1coc2c(OC)cc(-c3ccc4ccnc(N)c4c3)cc12
InChIInChI=1S/C28H24N2O6/c1-33-23-5-3-4-18(13-25(31)32)26(23)35-14-20-15-36-27-21(20)11-19(12-24(27)34-2)17-7-6-16-8-9-30-28(29)22(16)10-17/h3-12,15H,13-14H2,1-2H3,(H2,29,30)(H,31,32)
InChIKeyDLXRRVHITBBLNQ-UHFFFAOYSA-N
MW484.51 g/mol
LogP5.45
Rot. Bonds8

About 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid

2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid (PubChem CID 170559344) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid
PubChem CID170559344
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OCc1coc2c(OC)cc(-c3ccc4ccnc(N)c4c3)cc12
InChIInChI=1S/C28H24N2O6/c1-33-23-5-3-4-18(13-25(31)32)26(23)35-14-20-15-36-27-21(20)11-19(12-24(27)34-2)17-7-6-16-8-9-30-28(29)22(16)10-17/h3-12,15H,13-14H2,1-2H3,(H2,29,30)(H,31,32)
InChIKeyDLXRRVHITBBLNQ-UHFFFAOYSA-N
XLogP5.45
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic 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

3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate
CID 175638028
2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
CID 170559177
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate
CID 156725141
2-[2-[[(1S)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559745
2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170558875
2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid
CID 170559449
ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-4-methoxyphenyl]acetate
CID 156725358
2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid
CID 170558874
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559297
methyl 2-[3-methoxy-2-(1,2-oxazol-3-ylmethoxy)phenyl]acetate
CID 122142295
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559651

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid (CID 170559344) is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid is COc1cccc(CC(=O)O)c1OCc1coc2c(OC)cc(-c3ccc4ccnc(N)c4c3)cc12.
What is the InChIKey of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is DLXRRVHITBBLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-33-23-5-3-4-18(13-25(31)32)26(23)35-14-20-15-36-27-21(20)11-19(12-24(27)34-2)17-7-6-16-8-9-30-28(29)22(16)10-17/h3-12,15H,13-14H2,1-2H3,(H2,29,30)(H,31,32).
What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid?
2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 484.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 170559344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).