diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate

C20H23NO5 — CID 135002921

IUPACdiethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C20H23NO5/c1-4-25-19(23)13-18(20(24)26-5-2)21-11-10-15-8-6-7-9-16(15)17(21)12-14(3)22/h6-11,13,17H,4-5,12H2,1-3H3/b18-13+
InChIKeyGHLGZRHXOOVHJH-QGOAFFKASA-N
MW357.41 g/mol
LogP3.00
Rot. Bonds7

About diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate

diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 135002921) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID135002921
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namediethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C20H23NO5/c1-4-25-19(23)13-18(20(24)26-5-2)21-11-10-15-8-6-7-9-16(15)17(21)12-14(3)22/h6-11,13,17H,4-5,12H2,1-3H3/b18-13+
InChIKeyGHLGZRHXOOVHJH-QGOAFFKASA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate with MolForge

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Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
CID 10566359
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
Triethyl 4-(methylthio)-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
CID 375062
(e)-Methyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 12208340
dimethyl (E)-2-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244179
dimethyl (E)-2-[1-(3-bromoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244180
dimethyl (E)-2-[1-(3-methoxy-3-oxoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44245284
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 135002921) is diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1CC(C)=O.
What is the InChIKey of diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is GHLGZRHXOOVHJH-QGOAFFKASA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-25-19(23)13-18(20(24)26-5-2)21-11-10-15-8-6-7-9-16(15)17(21)12-14(3)22/h6-11,13,17H,4-5,12H2,1-3H3/b18-13+.
What are the key properties of diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 357.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 135002921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).