2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid

C26H20N2O4 — CID 170559177

IUPAC2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2ccc(-c3cc4c(COc5ccccc5CC(=O)O)cccc4o3)cc12
InChIInChI=1S/C26H20N2O4/c27-26-21-12-18(9-8-16(21)10-11-28-26)24-14-20-19(5-3-7-23(20)32-24)15-31-22-6-2-1-4-17(22)13-25(29)30/h1-12,14H,13,15H2,(H2,27,28)(H,29,30)
InChIKeySRKKIOADIBWBIC-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.44
Rot. Bonds6

About 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid

2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid (PubChem CID 170559177) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
PubChem CID170559177
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2ccc(-c3cc4c(COc5ccccc5CC(=O)O)cccc4o3)cc12
InChIInChI=1S/C26H20N2O4/c27-26-21-12-18(9-8-16(21)10-11-28-26)24-14-20-19(5-3-7-23(20)32-24)15-31-22-6-2-1-4-17(22)13-25(29)30/h1-12,14H,13,15H2,(H2,27,28)(H,29,30)
InChIKeySRKKIOADIBWBIC-UHFFFAOYSA-N
XLogP5.44
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
CID 170559258
ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate
CID 170558971
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
2-[2-[[(1S)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559745
2-[2-[[5-(1-aminoisoquinolin-7-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methoxyphenyl]acetic acid
CID 170559344
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559297
2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559515
2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 175498505
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559651
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
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559750

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid (CID 170559177) is 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid is Nc1nccc2ccc(-c3cc4c(COc5ccccc5CC(=O)O)cccc4o3)cc12.
What is the InChIKey of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is SRKKIOADIBWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c27-26-21-12-18(9-8-16(21)10-11-28-26)24-14-20-19(5-3-7-23(20)32-24)15-31-22-6-2-1-4-17(22)13-25(29)30/h1-12,14H,13,15H2,(H2,27,28)(H,29,30).
What are the key properties of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).