dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate

C17H20N2O5 — CID 168568267

IUPACdimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2c(c1)CN(C(C)=O)CC2)C(=O)OC
InChIInChI=1S/C17H20N2O5/c1-11(20)19-7-6-12-4-5-14(8-13(12)10-19)18-15(17(22)24-3)9-16(21)23-2/h4-5,8-9,18H,6-7,10H2,1-3H3/b15-9+
InChIKeyXYZZOUQCONKCDT-OQLLNIDSSA-N
MW332.36 g/mol
LogP1.23
Rot. Bonds4

About dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate

dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate (PubChem CID 168568267) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate
PubChem CID168568267
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namedimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2c(c1)CN(C(C)=O)CC2)C(=O)OC
InChIInChI=1S/C17H20N2O5/c1-11(20)19-7-6-12-4-5-14(8-13(12)10-19)18-15(17(22)24-3)9-16(21)23-2/h4-5,8-9,18H,6-7,10H2,1-3H3/b15-9+
InChIKeyXYZZOUQCONKCDT-OQLLNIDSSA-N
XLogP1.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-dimethoxybenzamide
CID 16942883
2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168544130
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate (CID 168568267) is dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2c(c1)CN(C(C)=O)CC2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate?
The InChIKey is XYZZOUQCONKCDT-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(20)19-7-6-12-4-5-14(8-13(12)10-19)18-15(17(22)24-3)9-16(21)23-2/h4-5,8-9,18H,6-7,10H2,1-3H3/b15-9+.
What are the key properties of dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate has a molecular weight of 332.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate is sourced from PubChem (CID 168568267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).