dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H20N2O6 — CID 168635132

IUPACdimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CCN(C)C3=O)COC1
InChIInChI=1S/C18H20N2O6/c1-19-7-6-11-8-12(4-5-13(11)16(19)21)20-10-26-9-14(17(22)24-2)15(20)18(23)25-3/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyKHCCSUPCIDBFLM-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.71
Rot. Bonds3

About dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635132) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635132
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namedimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CCN(C)C3=O)COC1
InChIInChI=1S/C18H20N2O6/c1-19-7-6-11-8-12(4-5-13(11)16(19)21)20-10-26-9-14(17(22)24-2)15(20)18(23)25-3/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyKHCCSUPCIDBFLM-UHFFFAOYSA-N
XLogP0.71
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634218
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634642
dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633738
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636155
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635132) is dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CCN(C)C3=O)COC1.
What is the InChIKey of dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is KHCCSUPCIDBFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-19-7-6-11-8-12(4-5-13(11)16(19)21)20-10-26-9-14(17(22)24-2)15(20)18(23)25-3/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).