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

C26H24N2O4 — CID 15880043

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)22-23(19-13-7-3-8-14-19)27-21(18-11-5-2-6-12-18)17-32-26(30)28(27)24(22)20-15-9-4-10-16-20/h2-16,21-24H,17H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKeyJQHNAMFOIOTKAX-NEWJYFPISA-N
MW428.49 g/mol
LogP4.68
Rot. Bonds4

About 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

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 (PubChem CID 15880043) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15880043
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)22-23(19-13-7-3-8-14-19)27-21(18-11-5-2-6-12-18)17-32-26(30)28(27)24(22)20-15-9-4-10-16-20/h2-16,21-24H,17H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKeyJQHNAMFOIOTKAX-NEWJYFPISA-N
XLogP4.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
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 (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
(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
(4R,6R,8S)-4,6,8-triphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazin-1-one
CID 15880040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](c2ccccc2)N2C(=O)OC[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JQHNAMFOIOTKAX-NEWJYFPISA-N. The full InChI is InChI=1S/C26H24N2O4/c1-31-25(29)22-23(19-13-7-3-8-14-19)27-21(18-11-5-2-6-12-18)17-32-26(30)28(27)24(22)20-15-9-4-10-16-20/h2-16,21-24H,17H2,1H3/t21-,22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15880043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).