ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate

C33H34N4O3 — CID 170559535

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
SMILESCCOC(=O)Cc1c(CC)cccc1OCc1nn(C2CCC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc12
InChIInChI=1S/C33H34N4O3/c1-3-21-7-5-10-31(26(21)19-32(38)39-4-2)40-20-29-28-18-24(13-14-30(28)37(36-29)25-8-6-9-25)23-12-11-22-15-16-35-33(34)27(22)17-23/h5,7,10-18,25H,3-4,6,8-9,19-20H2,1-2H3,(H2,34,35)
InChIKeyRQCXGHBJYKGAHJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.81
Rot. Bonds9

About ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate (PubChem CID 170559535) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
PubChem CID170559535
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
SMILESCCOC(=O)Cc1c(CC)cccc1OCc1nn(C2CCC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc12
InChIInChI=1S/C33H34N4O3/c1-3-21-7-5-10-31(26(21)19-32(38)39-4-2)40-20-29-28-18-24(13-14-30(28)37(36-29)25-8-6-9-25)23-12-11-22-15-16-35-33(34)27(22)17-23/h5,7,10-18,25H,3-4,6,8-9,19-20H2,1-2H3,(H2,34,35)
InChIKeyRQCXGHBJYKGAHJ-UHFFFAOYSA-N
XLogP6.81
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate (CID 170559535) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate is CCOC(=O)Cc1c(CC)cccc1OCc1nn(C2CCC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate?
The InChIKey is RQCXGHBJYKGAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-3-21-7-5-10-31(26(21)19-32(38)39-4-2)40-20-29-28-18-24(13-14-30(28)37(36-29)25-8-6-9-25)23-12-11-22-15-16-35-33(34)27(22)17-23/h5,7,10-18,25H,3-4,6,8-9,19-20H2,1-2H3,(H2,34,35).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate has a molecular weight of 534.66 g/mol, XLogP of 6.81, 9 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-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate is sourced from PubChem (CID 170559535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).