dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate

C23H25NO6 — CID 139221401

IUPACdimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N1C=Cc2ccccc2C1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C23H25NO6/c1-23(2)12-17(25)20(18(26)13-23)21-15-8-6-5-7-14(15)9-10-24(21)16(22(28)30-4)11-19(27)29-3/h5-11,20-21H,12-13H2,1-4H3/b16-11-
InChIKeyGUZSNYCFZLOWDD-WJDWOHSUSA-N
MW411.45 g/mol
LogP2.82
Rot. Bonds4

About dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate

dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 139221401) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID139221401
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namedimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N1C=Cc2ccccc2C1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C23H25NO6/c1-23(2)12-17(25)20(18(26)13-23)21-15-8-6-5-7-14(15)9-10-24(21)16(22(28)30-4)11-19(27)29-3/h5-11,20-21H,12-13H2,1-4H3/b16-11-
InChIKeyGUZSNYCFZLOWDD-WJDWOHSUSA-N
XLogP2.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
(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
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
(e)-Ethyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 129855178
(e)-t-Butyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 129855186
diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 135002921
methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 135003092
dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 135004819
ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 135005021
dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135036337
Dimethyl (2z)-2-{methyl[(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-methyl]amino}but-2-enedioate
CID 138377169

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 139221401) is dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)N1C=Cc2ccccc2C1C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is GUZSNYCFZLOWDD-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H25NO6/c1-23(2)12-17(25)20(18(26)13-23)21-15-8-6-5-7-14(15)9-10-24(21)16(22(28)30-4)11-19(27)29-3/h5-11,20-21H,12-13H2,1-4H3/b16-11-.
What are the key properties of dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate?
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 411.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 139221401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).