dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate

C22H20N2O6 — CID 134924566

IUPACdimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H20N2O6/c1-28-20(25)17-18(15-11-7-4-8-12-15)23-16(14-9-5-3-6-10-14)13-30-22(27)24(23)19(17)21(26)29-2/h3-12,16,18H,13H2,1-2H3/t16-,18-/m0/s1
InChIKeyBEKSEMMYQGVTAO-WMZOPIPTSA-N
MW408.41 g/mol
LogP2.75
Rot. Bonds4

About dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate

dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate (PubChem CID 134924566) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
PubChem CID134924566
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namedimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H20N2O6/c1-28-20(25)17-18(15-11-7-4-8-12-15)23-16(14-9-5-3-6-10-14)13-30-22(27)24(23)19(17)21(26)29-2/h3-12,16,18H,13H2,1-2H3/t16-,18-/m0/s1
InChIKeyBEKSEMMYQGVTAO-WMZOPIPTSA-N
XLogP2.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745559
methyl 3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858789
tetramethyl 7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 13017112
Dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate
CID 13017114
tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
CID 13017115
methyl (4R,6R,7R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 15880039
diethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15880041
methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 101195138
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840
dimethyl (1R,2R,7S)-2-morpholin-4-yl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011115
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011117
Diethyl 1,3-diethyl-2-oxo-6-phenyl-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
CID 129872384

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
The IUPAC name of dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate (CID 134924566) is dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
The InChIKey is BEKSEMMYQGVTAO-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-20(25)17-18(15-11-7-4-8-12-15)23-16(14-9-5-3-6-10-14)13-30-22(27)24(23)19(17)21(26)29-2/h3-12,16,18H,13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate is sourced from PubChem (CID 134924566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).