ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate

C21H22N2O5 — CID 2151936

IUPACethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(C)C3=O)cc1
InChIInChI=1S/C21H22N2O5/c1-3-27-21(26)14-7-9-15(10-8-14)22-19(24)13-28-18-6-4-5-17-16(18)11-12-23(2)20(17)25/h4-10H,3,11-13H2,1-2H3,(H,22,24)
InChIKeyLINRNDKQAJPPNS-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.51
Rot. Bonds6

About ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate

ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate (PubChem CID 2151936) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate
PubChem CID2151936
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(C)C3=O)cc1
InChIInChI=1S/C21H22N2O5/c1-3-27-21(26)14-7-9-15(10-8-14)22-19(24)13-28-18-6-4-5-17-16(18)11-12-23(2)20(17)25/h4-10H,3,11-13H2,1-2H3,(H,22,24)
InChIKeyLINRNDKQAJPPNS-UHFFFAOYSA-N
XLogP2.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetamide
CID 2151972
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606
N-(4-acetylphenyl)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetamide
CID 7385130
4-[[2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetyl]amino]benzamide
CID 7385141
(E)-3-[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 19619505
N-(2,5-dimethylphenyl)-2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetamide
CID 2151967
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152164
ethyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 26636676
ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 71833981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate (CID 2151936) is ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(C)C3=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate?
The InChIKey is LINRNDKQAJPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-27-21(26)14-7-9-15(10-8-14)22-19(24)13-28-18-6-4-5-17-16(18)11-12-23(2)20(17)25/h4-10H,3,11-13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate?
ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate is sourced from PubChem (CID 2151936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).