tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate

C36H39N5O5 — CID 170558803

IUPACtert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCN(C(=O)OC(C)(C)C)C2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C36H39N5O5/c1-5-44-33(42)20-24-9-6-7-12-32(24)45-22-30-29-19-23(26-10-8-11-28-27(26)15-17-38-34(28)37)13-14-31(29)41(39-30)25-16-18-40(21-25)35(43)46-36(2,3)4/h6-15,17,19,25H,5,16,18,20-22H2,1-4H3,(H2,37,38)
InChIKeyZNYOBNOKBPRZAR-UHFFFAOYSA-N
MW621.74 g/mol
LogP6.70
Rot. Bonds8

About tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 170558803) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID170558803
Molecular FormulaC36H39N5O5
Molecular Weight621.74 g/mol
Exact Mass621.30
IUPAC Nametert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCN(C(=O)OC(C)(C)C)C2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C36H39N5O5/c1-5-44-33(42)20-24-9-6-7-12-32(24)45-22-30-29-19-23(26-10-8-11-28-27(26)15-17-38-34(28)37)13-14-31(29)41(39-30)25-16-18-40(21-25)35(43)46-36(2,3)4/h6-15,17,19,25H,5,16,18,20-22H2,1-4H3,(H2,37,38)
InChIKeyZNYOBNOKBPRZAR-UHFFFAOYSA-N
XLogP6.70
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559623
tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559367
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-5-yl)-1-pyrrolidin-3-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170558794
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
CID 175498362
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-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559405
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
CID 170558878
tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 170559059
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
CID 170559535
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate (CID 170558803) is tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate is CCOC(=O)Cc1ccccc1OCc1nn(C2CCN(C(=O)OC(C)(C)C)C2)c2ccc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZNYOBNOKBPRZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-5-44-33(42)20-24-9-6-7-12-32(24)45-22-30-29-19-23(26-10-8-11-28-27(26)15-17-38-34(28)37)13-14-31(29)41(39-30)25-16-18-40(21-25)35(43)46-36(2,3)4/h6-15,17,19,25H,5,16,18,20-22H2,1-4H3,(H2,37,38).
What are the key properties of tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170558803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).