2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid

C29H27N5O3 — CID 170558794

IUPAC2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2c(-c3ccc4c(c3)c(COc3ccccc3CC(=O)O)nn4C3CCNC3)cccc12
InChIInChI=1S/C29H27N5O3/c30-29-23-6-3-5-21(22(23)11-13-32-29)18-8-9-26-24(14-18)25(33-34(26)20-10-12-31-16-20)17-37-27-7-2-1-4-19(27)15-28(35)36/h1-9,11,13-14,20,31H,10,12,15-17H2,(H2,30,32)(H,35,36)
InChIKeyNESJCOGKIUAVAX-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170558794) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID170558794
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2c(-c3ccc4c(c3)c(COc3ccccc3CC(=O)O)nn4C3CCNC3)cccc12
InChIInChI=1S/C29H27N5O3/c30-29-23-6-3-5-21(22(23)11-13-32-29)18-8-9-26-24(14-18)25(33-34(26)20-10-12-31-16-20)17-37-27-7-2-1-4-19(27)15-28(35)36/h1-9,11,13-14,20,31H,10,12,15-17H2,(H2,30,32)(H,35,36)
InChIKeyNESJCOGKIUAVAX-UHFFFAOYSA-N
XLogP4.57
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559651
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
tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
CID 170558803
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate
CID 170559607
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559750
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-[[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)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
CID 175498362
2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 170559188
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559095
2-[2-[[5-(3-carbamimidoylphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559339

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid (CID 170558794) is 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid is Nc1nccc2c(-c3ccc4c(c3)c(COc3ccccc3CC(=O)O)nn4C3CCNC3)cccc12.
What is the InChIKey of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is NESJCOGKIUAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c30-29-23-6-3-5-21(22(23)11-13-32-29)18-8-9-26-24(14-18)25(33-34(26)20-10-12-31-16-20)17-37-27-7-2-1-4-19(27)15-28(35)36/h1-9,11,13-14,20,31H,10,12,15-17H2,(H2,30,32)(H,35,36).
What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 493.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 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-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170558794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).