ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate

C32H32N4O4 — CID 170559044

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1OCc1nn(C2CCOC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C32H32N4O4/c1-3-39-31(37)17-26-20(2)6-4-9-30(26)40-19-28-27-16-21(10-11-29(27)36(35-28)22-13-15-38-18-22)23-7-5-8-25-24(23)12-14-34-32(25)33/h4-12,14,16,22H,3,13,15,17-19H2,1-2H3,(H2,33,34)
InChIKeyRGSOQPZGRDBXGR-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.79
Rot. Bonds8

About ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate (PubChem CID 170559044) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate
PubChem CID170559044
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1OCc1nn(C2CCOC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C32H32N4O4/c1-3-39-31(37)17-26-20(2)6-4-9-30(26)40-19-28-27-16-21(10-11-29(27)36(35-28)22-13-15-38-18-22)23-7-5-8-25-24(23)12-14-34-32(25)33/h4-12,14,16,22H,3,13,15,17-19H2,1-2H3,(H2,33,34)
InChIKeyRGSOQPZGRDBXGR-UHFFFAOYSA-N
XLogP5.79
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.79
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-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate (CID 170559044) is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cccc1OCc1nn(C2CCOC2)c2ccc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate?
The InChIKey is RGSOQPZGRDBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-3-39-31(37)17-26-20(2)6-4-9-30(26)40-19-28-27-16-21(10-11-29(27)36(35-28)22-13-15-38-18-22)23-7-5-8-25-24(23)12-14-34-32(25)33/h4-12,14,16,22H,3,13,15,17-19H2,1-2H3,(H2,33,34).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate has a molecular weight of 536.63 g/mol, XLogP of 5.79, 8 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-5-yl)-1-(oxolan-3-yl)indazol-3-yl]methoxy]-6-methylphenyl]acetate is sourced from PubChem (CID 170559044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).