dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H23N3O5 — CID 168633773

IUPACdimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNCC3)c2)COC1
InChIInChI=1S/C18H23N3O5/c1-24-17(22)15-11-26-12-21(16(15)18(23)25-2)14-5-3-4-13(10-14)20-8-6-19-7-9-20/h3-5,10,19H,6-9,11-12H2,1-2H3
InChIKeyHHEBGIRMWXWYKO-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.49
Rot. Bonds4

About dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633773) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633773
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namedimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNCC3)c2)COC1
InChIInChI=1S/C18H23N3O5/c1-24-17(22)15-11-26-12-21(16(15)18(23)25-2)14-5-3-4-13(10-14)20-8-6-19-7-9-20/h3-5,10,19H,6-9,11-12H2,1-2H3
InChIKeyHHEBGIRMWXWYKO-UHFFFAOYSA-N
XLogP0.49
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-(3-piperazin-1-ylphenyl)-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

[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-(3-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632554
dimethyl 3-[3-(2,2-difluorocyclopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635189
dimethyl 3-[3-(diethylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632662
dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633036
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633773) is dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNCC3)c2)COC1.
What is the InChIKey of dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HHEBGIRMWXWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-24-17(22)15-11-26-12-21(16(15)18(23)25-2)14-5-3-4-13(10-14)20-8-6-19-7-9-20/h3-5,10,19H,6-9,11-12H2,1-2H3.
What are the key properties of dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 361.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).