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

C29H28N2O3 — CID 175498445

IUPACethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1OC1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C29H28N2O3/c1-3-33-28(32)17-24-18(2)6-4-9-26(24)34-27-13-12-19-10-11-20(16-25(19)27)21-7-5-8-23-22(21)14-15-31-29(23)30/h4-11,14-16,27H,3,12-13,17H2,1-2H3,(H2,30,31)
InChIKeyGDHRYXJTARRBGM-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.96
Rot. Bonds6

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

ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate (PubChem CID 175498445) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate
PubChem CID175498445
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nameethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1OC1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C29H28N2O3/c1-3-33-28(32)17-24-18(2)6-4-9-26(24)34-27-13-12-19-10-11-20(16-25(19)27)21-7-5-8-23-22(21)14-15-31-29(23)30/h4-11,14-16,27H,3,12-13,17H2,1-2H3,(H2,30,31)
InChIKeyGDHRYXJTARRBGM-UHFFFAOYSA-N
XLogP5.96
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]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]-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate (CID 175498445) is ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cccc1OC1CCc2ccc(-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]-6-methylphenyl]acetate?
The InChIKey is GDHRYXJTARRBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-33-28(32)17-24-18(2)6-4-9-26(24)34-27-13-12-19-10-11-20(16-25(19)27)21-7-5-8-23-22(21)14-15-31-29(23)30/h4-11,14-16,27H,3,12-13,17H2,1-2H3,(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]-6-methylphenyl]acetate?
ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate has a molecular weight of 452.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-methylphenyl]acetate is sourced from PubChem (CID 175498445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).