methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate

C16H20N2O4 — CID 167813098

IUPACmethyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cn(C)c(=O)c2c1CCCC2
InChIInChI=1S/C16H20N2O4/c1-18-10-13(11-6-3-4-7-12(11)16(18)21)15(20)17-9-5-8-14(19)22-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,17,20)/b8-5+
InChIKeyNXGMHHMESYFVBQ-VMPITWQZSA-N
MW304.35 g/mol
LogP0.72
Rot. Bonds4

About methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate

methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate (PubChem CID 167813098) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate
PubChem CID167813098
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cn(C)c(=O)c2c1CCCC2
InChIInChI=1S/C16H20N2O4/c1-18-10-13(11-6-3-4-7-12(11)16(18)21)15(20)17-9-5-8-14(19)22-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,17,20)/b8-5+
InChIKeyNXGMHHMESYFVBQ-VMPITWQZSA-N
XLogP0.72
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate (CID 167813098) is methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cn(C)c(=O)c2c1CCCC2.
What is the InChIKey of methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate?
The InChIKey is NXGMHHMESYFVBQ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-18-10-13(11-6-3-4-7-12(11)16(18)21)15(20)17-9-5-8-14(19)22-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,17,20)/b8-5+.
What are the key properties of methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 167813098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).