2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid

C27H24N4O4 — CID 170559188

IUPAC2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2nn(C)c3ccc(-c4cccc5c(N)nccc45)cc23)c1
InChIInChI=1S/C27H24N4O4/c1-31-24-9-7-16(19-4-3-5-21-20(19)10-11-29-27(21)28)12-22(24)23(30-31)15-35-25-14-18(34-2)8-6-17(25)13-26(32)33/h3-12,14H,13,15H2,1-2H3,(H2,28,29)(H,32,33)
InChIKeyIYIWLGFGJVQEJV-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.59
Rot. Bonds7

About 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid

2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 170559188) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID170559188
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2nn(C)c3ccc(-c4cccc5c(N)nccc45)cc23)c1
InChIInChI=1S/C27H24N4O4/c1-31-24-9-7-16(19-4-3-5-21-20(19)10-11-29-27(21)28)12-22(24)23(30-31)15-35-25-14-18(34-2)8-6-17(25)13-26(32)33/h3-12,14H,13,15H2,1-2H3,(H2,28,29)(H,32,33)
InChIKeyIYIWLGFGJVQEJV-UHFFFAOYSA-N
XLogP4.59
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170558794
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
CID 170559393
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559623
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate
CID 170559607
2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559454
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate
CID 175636569
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559095
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid
CID 175498448
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559297
ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate
CID 175498418
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate
CID 170559044
2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 170559661

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 170559188) is 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2nn(C)c3ccc(-c4cccc5c(N)nccc45)cc23)c1.
What is the InChIKey of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is IYIWLGFGJVQEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-31-24-9-7-16(19-4-3-5-21-20(19)10-11-29-27(21)28)12-22(24)23(30-31)15-35-25-14-18(34-2)8-6-17(25)13-26(32)33/h3-12,14H,13,15H2,1-2H3,(H2,28,29)(H,32,33).
What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 468.51 g/mol, XLogP of 4.59, 7 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-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 170559188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).