ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate

C29H28N2O4 — CID 175498418

IUPACethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)ccc1OC1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C29H28N2O4/c1-3-34-28(32)17-20-15-21(33-2)10-12-26(20)35-27-11-9-18-7-8-19(16-25(18)27)22-5-4-6-24-23(22)13-14-31-29(24)30/h4-8,10,12-16,27H,3,9,11,17H2,1-2H3,(H2,30,31)
InChIKeyFIEVKXXBSQFGRU-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.66
Rot. Bonds7

About ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate

ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate (PubChem CID 175498418) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate
PubChem CID175498418
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)ccc1OC1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C29H28N2O4/c1-3-34-28(32)17-20-15-21(33-2)10-12-26(20)35-27-11-9-18-7-8-19(16-25(18)27)22-5-4-6-24-23(22)13-14-31-29(24)30/h4-8,10,12-16,27H,3,9,11,17H2,1-2H3,(H2,30,31)
InChIKeyFIEVKXXBSQFGRU-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-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate (CID 175498418) is ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate is CCOC(=O)Cc1cc(OC)ccc1OC1CCc2ccc(-c3cccc4c(N)nccc34)cc21.
What is the InChIKey of ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate?
The InChIKey is FIEVKXXBSQFGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-3-34-28(32)17-20-15-21(33-2)10-12-26(20)35-27-11-9-18-7-8-19(16-25(18)27)22-5-4-6-24-23(22)13-14-31-29(24)30/h4-8,10,12-16,27H,3,9,11,17H2,1-2H3,(H2,30,31).
What are the key properties of ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate?
ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-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-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate is sourced from PubChem (CID 175498418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).