methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate

C18H21NO3 — CID 16759323

IUPACmethyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(C)=Cc2ccccc2C1C/C(C)=C/C(C)=O
InChIInChI=1S/C18H21NO3/c1-12(9-14(3)20)10-17-16-8-6-5-7-15(16)11-13(2)19(17)18(21)22-4/h5-9,11,17H,10H2,1-4H3/b12-9+
InChIKeyBYGKZTHTCSIWEU-FMIVXFBMSA-N
MW299.37 g/mol
LogP4.10
Rot. Bonds3

About methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate

methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate (PubChem CID 16759323) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate
PubChem CID16759323
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C(C)=Cc2ccccc2C1C/C(C)=C/C(C)=O
InChIInChI=1S/C18H21NO3/c1-12(9-14(3)20)10-17-16-8-6-5-7-15(16)11-13(2)19(17)18(21)22-4/h5-9,11,17H,10H2,1-4H3/b12-9+
InChIKeyBYGKZTHTCSIWEU-FMIVXFBMSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate (CID 16759323) is methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate is COC(=O)N1C(C)=Cc2ccccc2C1C/C(C)=C/C(C)=O.
What is the InChIKey of methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate?
The InChIKey is BYGKZTHTCSIWEU-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(9-14(3)20)10-17-16-8-6-5-7-15(16)11-13(2)19(17)18(21)22-4/h5-9,11,17H,10H2,1-4H3/b12-9+.
What are the key properties of methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate?
methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-[(E)-2-methyl-4-oxopent-2-enyl]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).