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

C24H31NO5 — CID 135005021

IUPACditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCC(=O)CC1c2ccccc2C=CN1/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO5/c1-16(26)14-19-18-11-9-8-10-17(18)12-13-25(19)20(22(28)30-24(5,6)7)15-21(27)29-23(2,3)4/h8-13,15,19H,14H2,1-7H3/b20-15+
InChIKeyATCUBMLPAAYDMA-HMMYKYKNSA-N
MW413.51 g/mol
LogP4.56
Rot. Bonds5

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

ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 135005021) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID135005021
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCC(=O)CC1c2ccccc2C=CN1/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO5/c1-16(26)14-19-18-11-9-8-10-17(18)12-13-25(19)20(22(28)30-24(5,6)7)15-21(27)29-23(2,3)4/h8-13,15,19H,14H2,1-7H3/b20-15+
InChIKeyATCUBMLPAAYDMA-HMMYKYKNSA-N
XLogP4.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ditert-butyl (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
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
(e)-Methyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 12208340
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-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389538
dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389540
Diethyl 2-[1-(2,5-dihydro-4-hydroxy-2-oxofuran-3-yl)isoquinolin-2(1h)-yl]maleate
CID 129840437
Dimethyl 2-[1-(2,5-dihydro-4-hydroxy-2-oxofuran-3-yl)isoquinolin-2(1h)-yl]maleate
CID 129840554

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 135005021) is ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is CC(=O)CC1c2ccccc2C=CN1/C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is ATCUBMLPAAYDMA-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16(26)14-19-18-11-9-8-10-17(18)12-13-25(19)20(22(28)30-24(5,6)7)15-21(27)29-23(2,3)4/h8-13,15,19H,14H2,1-7H3/b20-15+.
What are the key properties of ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?
ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 413.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 135005021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).