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

C18H19NO5 — CID 76845103

IUPACdimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C18H19NO5/c1-12(20)10-15-14-7-5-4-6-13(14)8-9-19(15)16(18(22)24-3)11-17(21)23-2/h4-9,11,15H,10H2,1-3H3/b16-11+
InChIKeyBFDFSRLLDORBMZ-LFIBNONCSA-N
MW329.35 g/mol
LogP2.22
Rot. Bonds5

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

dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 76845103) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID76845103
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namedimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C18H19NO5/c1-12(20)10-15-14-7-5-4-6-13(14)8-9-19(15)16(18(22)24-3)11-17(21)23-2/h4-9,11,15H,10H2,1-3H3/b16-11+
InChIKeyBFDFSRLLDORBMZ-LFIBNONCSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
CID 144754894
Methyl 2-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 21680033
Dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate
CID 11461200
(e)-Methyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 12208340
dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 25058489
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 76845103) is dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1CC(C)=O.
What is the InChIKey of dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is BFDFSRLLDORBMZ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(20)10-15-14-7-5-4-6-13(14)8-9-19(15)16(18(22)24-3)11-17(21)23-2/h4-9,11,15H,10H2,1-3H3/b16-11+.
What are the key properties of dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 329.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 76845103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).