dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H27N3O6 — CID 168636155

IUPACdimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCN(C)CC3)c(OC)c2)COC1
InChIInChI=1S/C20H27N3O6/c1-21-7-9-22(10-8-21)16-6-5-14(11-17(16)26-2)23-13-29-12-15(19(24)27-3)18(23)20(25)28-4/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyMVIAPTWARUUAKC-UHFFFAOYSA-N
MW405.45 g/mol
LogP0.84
Rot. Bonds5

About dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168636155) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168636155
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namedimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCN(C)CC3)c(OC)c2)COC1
InChIInChI=1S/C20H27N3O6/c1-21-7-9-22(10-8-21)16-6-5-14(11-17(16)26-2)23-13-29-12-15(19(24)27-3)18(23)20(25)28-4/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyMVIAPTWARUUAKC-UHFFFAOYSA-N
XLogP0.84
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate 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

dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-[4-(4-acetylpiperazin-1-yl)-3-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633677
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635430
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634868
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[3-bromo-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633740
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633036

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168636155) is dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCN(C)CC3)c(OC)c2)COC1.
What is the InChIKey of dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MVIAPTWARUUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-21-7-9-22(10-8-21)16-6-5-14(11-17(16)26-2)23-13-29-12-15(19(24)27-3)18(23)20(25)28-4/h5-6,11H,7-10,12-13H2,1-4H3.
What are the key properties of dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168636155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).