methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate

C16H18N2O4 — CID 154876903

IUPACmethyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CN(C)C(=O)c2ccccc21
InChIInChI=1S/C16H18N2O4/c1-18-10-13(11-6-3-4-7-12(11)16(18)21)15(20)17-9-5-8-14(19)22-2/h3-8,13H,9-10H2,1-2H3,(H,17,20)/b8-5+
InChIKeyYKMKKPXPWLPBPD-VMPITWQZSA-N
MW302.33 g/mol
LogP0.70
Rot. Bonds4

About methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate

methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate (PubChem CID 154876903) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate
PubChem CID154876903
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CN(C)C(=O)c2ccccc21
InChIInChI=1S/C16H18N2O4/c1-18-10-13(11-6-3-4-7-12(11)16(18)21)15(20)17-9-5-8-14(19)22-2/h3-8,13H,9-10H2,1-2H3,(H,17,20)/b8-5+
InChIKeyYKMKKPXPWLPBPD-VMPITWQZSA-N
XLogP0.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate (CID 154876903) is methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CN(C)C(=O)c2ccccc21.
What is the InChIKey of methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate?
The InChIKey is YKMKKPXPWLPBPD-VMPITWQZSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-10-13(11-6-3-4-7-12(11)16(18)21)15(20)17-9-5-8-14(19)22-2/h3-8,13H,9-10H2,1-2H3,(H,17,20)/b8-5+.
What are the key properties of methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 154876903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).