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

C34H36N4O4 — CID 175637511

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CCOC)ccc1OCc1c2cc(-c3ccc4ccnc(N)c4c3)ccc2nn1C1CCC1
InChIInChI=1S/C34H36N4O4/c1-3-41-33(39)20-26-17-22(14-16-40-2)7-12-32(26)42-21-31-29-19-25(10-11-30(29)37-38(31)27-5-4-6-27)24-9-8-23-13-15-36-34(35)28(23)18-24/h7-13,15,17-19,27H,3-6,14,16,20-21H2,1-2H3,(H2,35,36)
InChIKeyBASSOBKVECTYBB-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.43
Rot. Bonds11

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

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate (PubChem CID 175637511) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate
PubChem CID175637511
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CCOC)ccc1OCc1c2cc(-c3ccc4ccnc(N)c4c3)ccc2nn1C1CCC1
InChIInChI=1S/C34H36N4O4/c1-3-41-33(39)20-26-17-22(14-16-40-2)7-12-32(26)42-21-31-29-19-25(10-11-30(29)37-38(31)27-5-4-6-27)24-9-8-23-13-15-36-34(35)28(23)18-24/h7-13,15,17-19,27H,3-6,14,16,20-21H2,1-2H3,(H2,35,36)
InChIKeyBASSOBKVECTYBB-UHFFFAOYSA-N
XLogP6.43
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate (CID 175637511) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate is CCOC(=O)Cc1cc(CCOC)ccc1OCc1c2cc(-c3ccc4ccnc(N)c4c3)ccc2nn1C1CCC1.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate?
The InChIKey is BASSOBKVECTYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-3-41-33(39)20-26-17-22(14-16-40-2)7-12-32(26)42-21-31-29-19-25(10-11-30(29)37-38(31)27-5-4-6-27)24-9-8-23-13-15-36-34(35)28(23)18-24/h7-13,15,17-19,27H,3-6,14,16,20-21H2,1-2H3,(H2,35,36).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate has a molecular weight of 564.69 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate is sourced from PubChem (CID 175637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).