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

C23H27N3O5 — CID 168634795

IUPACdimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCC(n4cccc4)CC3)cc2)COC1
InChIInChI=1S/C23H27N3O5/c1-29-22(27)20-15-31-16-26(21(20)23(28)30-2)19-7-5-17(6-8-19)25-13-9-18(10-14-25)24-11-3-4-12-24/h3-8,11-12,18H,9-10,13-16H2,1-2H3
InChIKeyXPLGKKUTBZJTSZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.72
Rot. Bonds5

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

dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634795) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634795
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namedimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCC(n4cccc4)CC3)cc2)COC1
InChIInChI=1S/C23H27N3O5/c1-29-22(27)20-15-31-16-26(21(20)23(28)30-2)19-7-5-17(6-8-19)25-13-9-18(10-14-25)24-11-3-4-12-24/h3-8,11-12,18H,9-10,13-16H2,1-2H3
InChIKeyXPLGKKUTBZJTSZ-UHFFFAOYSA-N
XLogP2.72
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635454
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-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635425
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634795) is dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCC(n4cccc4)CC3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XPLGKKUTBZJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-29-22(27)20-15-31-16-26(21(20)23(28)30-2)19-7-5-17(6-8-19)25-13-9-18(10-14-25)24-11-3-4-12-24/h3-8,11-12,18H,9-10,13-16H2,1-2H3.
What are the key properties of dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.72, 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-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).