ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate

C32H32N4O3 — CID 170559393

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCCC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C32H32N4O3/c1-2-38-31(37)19-22-8-3-6-13-30(22)39-20-28-27-18-21(14-15-29(27)36(35-28)23-9-4-5-10-23)24-11-7-12-26-25(24)16-17-34-32(26)33/h3,6-8,11-18,23H,2,4-5,9-10,19-20H2,1H3,(H2,33,34)
InChIKeySBJBXEKIAYRTTK-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.63
Rot. Bonds8

About ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559393) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559393
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCCC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C32H32N4O3/c1-2-38-31(37)19-22-8-3-6-13-30(22)39-20-28-27-18-21(14-15-29(27)36(35-28)23-9-4-5-10-23)24-11-7-12-26-25(24)16-17-34-32(26)33/h3,6-8,11-18,23H,2,4-5,9-10,19-20H2,1H3,(H2,33,34)
InChIKeySBJBXEKIAYRTTK-UHFFFAOYSA-N
XLogP6.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559405
ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170558861
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate
CID 170559044
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
CID 170559535
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-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559633
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559451
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
CID 170558878
2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 175498271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate (CID 170559393) is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C2CCCC2)c2ccc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is SBJBXEKIAYRTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-2-38-31(37)19-22-8-3-6-13-30(22)39-20-28-27-18-21(14-15-29(27)36(35-28)23-9-4-5-10-23)24-11-7-12-26-25(24)16-17-34-32(26)33/h3,6-8,11-18,23H,2,4-5,9-10,19-20H2,1H3,(H2,33,34).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 520.63 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).