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

C24H26N2O6 — CID 12008492

IUPACdimethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1CCc1ccccc1
InChIInChI=1S/C24H26N2O6/c1-30-22(27)20-18(14-13-16-9-5-3-6-10-16)25-19(17-11-7-4-8-12-17)15-32-24(29)26(25)21(20)23(28)31-2/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m0/s1
InChIKeyIQPGGHSJBIFEOT-TUFLPTIASA-N
MW438.48 g/mol
LogP2.74
Rot. Bonds6

About 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

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 (PubChem CID 12008492) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID12008492
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1CCc1ccccc1
InChIInChI=1S/C24H26N2O6/c1-30-22(27)20-18(14-13-16-9-5-3-6-10-16)25-19(17-11-7-4-8-12-17)15-32-24(29)26(25)21(20)23(28)31-2/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m0/s1
InChIKeyIQPGGHSJBIFEOT-TUFLPTIASA-N
XLogP2.74
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](C(=O)OC)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IQPGGHSJBIFEOT-TUFLPTIASA-N. The full InChI is InChI=1S/C24H26N2O6/c1-30-22(27)20-18(14-13-16-9-5-3-6-10-16)25-19(17-11-7-4-8-12-17)15-32-24(29)26(25)21(20)23(28)31-2/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12008492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).