dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C25H33N3O6 — CID 168635425

IUPACdimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)COC1
InChIInChI=1S/C25H33N3O6/c1-32-24(30)21-16-34-17-28(22(21)25(31)33-2)20-10-8-18(9-11-20)23(29)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h8-11,19H,3-7,12-17H2,1-2H3
InChIKeyPMPUTEAAGDMMRG-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.17
Rot. Bonds5

About dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635425) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635425
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namedimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)COC1
InChIInChI=1S/C25H33N3O6/c1-32-24(30)21-16-34-17-28(22(21)25(31)33-2)20-10-8-18(9-11-20)23(29)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h8-11,19H,3-7,12-17H2,1-2H3
InChIKeyPMPUTEAAGDMMRG-UHFFFAOYSA-N
XLogP2.17
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)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-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634424
dimethyl 3-[4-(2,2,6,6-tetramethylpiperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635193
dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633710
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634442
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635425) is dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PMPUTEAAGDMMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-32-24(30)21-16-34-17-28(22(21)25(31)33-2)20-10-8-18(9-11-20)23(29)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h8-11,19H,3-7,12-17H2,1-2H3.
What are the key properties of dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 471.55 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).