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

C22H22N2O6 — CID 10938480

IUPACdimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O6/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/h3-12,16-19H,13H2,1-2H3/t16-,17-,18-,19+/m0/s1
InChIKeyTXAMEMZHKRPZMZ-CADBVGFASA-N
MW410.43 g/mol
LogP2.48
Rot. Bonds4

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

dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate (PubChem CID 10938480) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
PubChem CID10938480
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namedimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O6/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/h3-12,16-19H,13H2,1-2H3/t16-,17-,18-,19+/m0/s1
InChIKeyTXAMEMZHKRPZMZ-CADBVGFASA-N
XLogP2.48
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (4R,6S,7R,8R)-8-methyl-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 11244468
dimethyl (4R,6S,7S,8R)-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 11485696
dimethyl (4R,6S,7S,8R)-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 12008491
dimethyl (4R,6S,7S,8S)-1-oxo-4-phenyl-6-(2-phenylethyl)-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 12008492
dimethyl (3R,4S,5S)-1,2-dibenzoyl-5-(2-phenylethyl)pyrazolidine-3,4-dicarboxylate
CID 12008495
(4R,6R,8R)-8-hexyl-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazin-1-one
CID 15468887
dimethyl (4R,6S,7S,8S)-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15468897
methyl (4R,6S,7R)-1-oxo-4-phenyl-6-propyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 15468898
dimethyl (4R,6R,7S,8S)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15880038
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
methyl (4R,6R,7S,8S)-1-oxo-4,6,8-triphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 15880043
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
The IUPAC name of dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate (CID 10938480) is dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
The InChIKey is TXAMEMZHKRPZMZ-CADBVGFASA-N. The full InChI is InChI=1S/C22H22N2O6/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/h3-12,16-19H,13H2,1-2H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate?
dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate is sourced from PubChem (CID 10938480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).