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

C31H30N4O3 — CID 170559623

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C31H30N4O3/c1-2-37-30(36)18-21-7-3-4-12-29(21)38-19-27-26-17-20(13-14-28(26)35(34-27)22-8-5-9-22)23-10-6-11-25-24(23)15-16-33-31(25)32/h3-4,6-7,10-17,22H,2,5,8-9,18-19H2,1H3,(H2,32,33)
InChIKeyXZYSMOQUFVSHJE-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.24
Rot. Bonds8

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

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559623) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559623
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C31H30N4O3/c1-2-37-30(36)18-21-7-3-4-12-29(21)38-19-27-26-17-20(13-14-28(26)35(34-27)22-8-5-9-22)23-10-6-11-25-24(23)15-16-33-31(25)32/h3-4,6-7,10-17,22H,2,5,8-9,18-19H2,1H3,(H2,32,33)
InChIKeyXZYSMOQUFVSHJE-UHFFFAOYSA-N
XLogP6.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
CID 170559535
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-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-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate (CID 170559623) is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ccc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is XZYSMOQUFVSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-2-37-30(36)18-21-7-3-4-12-29(21)38-19-27-26-17-20(13-14-28(26)35(34-27)22-8-5-9-22)23-10-6-11-25-24(23)15-16-33-31(25)32/h3-4,6-7,10-17,22H,2,5,8-9,18-19H2,1H3,(H2,32,33).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 506.61 g/mol, XLogP of 6.24, 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-cyclobutylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).