ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate

C29H28N2O4 — CID 175498272

IUPACethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OC1CCc2ccc(-c3ccc4ccnc(N)c4c3)cc21
InChIInChI=1S/C29H28N2O4/c1-3-34-28(32)16-22-8-10-23(33-2)17-27(22)35-26-11-9-18-4-6-20(14-24(18)26)21-7-5-19-12-13-31-29(30)25(19)15-21/h4-8,10,12-15,17,26H,3,9,11,16H2,1-2H3,(H2,30,31)
InChIKeyYXEGIJOBOARHSJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.66
Rot. Bonds7

About ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate

ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate (PubChem CID 175498272) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate
PubChem CID175498272
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OC1CCc2ccc(-c3ccc4ccnc(N)c4c3)cc21
InChIInChI=1S/C29H28N2O4/c1-3-34-28(32)16-22-8-10-23(33-2)17-27(22)35-26-11-9-18-4-6-20(14-24(18)26)21-7-5-19-12-13-31-29(30)25(19)15-21/h4-8,10,12-15,17,26H,3,9,11,16H2,1-2H3,(H2,30,31)
InChIKeyYXEGIJOBOARHSJ-UHFFFAOYSA-N
XLogP5.66
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate (CID 175498272) is ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OC1CCc2ccc(-c3ccc4ccnc(N)c4c3)cc21.
What is the InChIKey of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate?
The InChIKey is YXEGIJOBOARHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-3-34-28(32)16-22-8-10-23(33-2)17-27(22)35-26-11-9-18-4-6-20(14-24(18)26)21-7-5-19-12-13-31-29(30)25(19)15-21/h4-8,10,12-15,17,26H,3,9,11,16H2,1-2H3,(H2,30,31).
What are the key properties of ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate?
ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate has a molecular weight of 468.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 175498272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).