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

C25H24N2O5 — CID 168632672

IUPACdimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2CCc2ccc3ccccc3n2)COC1
InChIInChI=1S/C25H24N2O5/c1-30-24(28)20-15-32-16-27(23(20)25(29)31-2)22-10-6-4-8-18(22)12-14-19-13-11-17-7-3-5-9-21(17)26-19/h3-11,13H,12,14-16H2,1-2H3
InChIKeyAMLSDUKZCCESLU-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.41
Rot. Bonds6

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

dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632672) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632672
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namedimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2CCc2ccc3ccccc3n2)COC1
InChIInChI=1S/C25H24N2O5/c1-30-24(28)20-15-32-16-27(23(20)25(29)31-2)22-10-6-4-8-18(22)12-14-19-13-11-17-7-3-5-9-21(17)26-19/h3-11,13H,12,14-16H2,1-2H3
InChIKeyAMLSDUKZCCESLU-UHFFFAOYSA-N
XLogP3.41
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531
dimethyl 3-(4-propylnaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634193
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632278
dimethyl 3-(2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601106
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870
dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956
dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632100
dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632672) is dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2CCc2ccc3ccccc3n2)COC1.
What is the InChIKey of dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is AMLSDUKZCCESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-30-24(28)20-15-32-16-27(23(20)25(29)31-2)22-10-6-4-8-18(22)12-14-19-13-11-17-7-3-5-9-21(17)26-19/h3-11,13H,12,14-16H2,1-2H3.
What are the key properties of dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2-quinolin-2-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).