diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate

C22H28N2O5 — CID 102310511

IUPACdiethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
SMILESCCOC(=O)/C1=C(\C)[C@H](C(=O)OCC)[C@@H](c2ccccc2)N2CCC(=O)N2CC1
InChIInChI=1S/C22H28N2O5/c1-4-28-21(26)17-11-13-23-18(25)12-14-24(23)20(16-9-7-6-8-10-16)19(15(17)3)22(27)29-5-2/h6-10,19-20H,4-5,11-14H2,1-3H3/b17-15+/t19-,20+/m0/s1
InChIKeyQMZJEKBTRRHPJW-TWMXPDRFSA-N
MW400.48 g/mol
LogP2.64
Rot. Bonds5

About diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate

diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate (PubChem CID 102310511) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
PubChem CID102310511
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namediethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
SMILESCCOC(=O)/C1=C(\C)[C@H](C(=O)OCC)[C@@H](c2ccccc2)N2CCC(=O)N2CC1
InChIInChI=1S/C22H28N2O5/c1-4-28-21(26)17-11-13-23-18(25)12-14-24(23)20(16-9-7-6-8-10-16)19(15(17)3)22(27)29-5-2/h6-10,19-20H,4-5,11-14H2,1-3H3/b17-15+/t19-,20+/m0/s1
InChIKeyQMZJEKBTRRHPJW-TWMXPDRFSA-N
XLogP2.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3,4-dicarboxylate
CID 11362724
ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134949128
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
ethyl 7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701272
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
ethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497314
ethyl (7R)-7-(4-iodophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72191549
methyl 3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793278
ethyl (1R,7R)-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101807638

Frequently Asked Questions

What is the IUPAC name of diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The IUPAC name of diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate (CID 102310511) is diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate.
What is the SMILES notation for diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The canonical SMILES for diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate is CCOC(=O)/C1=C(\C)[C@H](C(=O)OCC)[C@@H](c2ccccc2)N2CCC(=O)N2CC1.
What is the InChIKey of diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The InChIKey is QMZJEKBTRRHPJW-TWMXPDRFSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-4-28-21(26)17-11-13-23-18(25)12-14-24(23)20(16-9-7-6-8-10-16)19(15(17)3)22(27)29-5-2/h6-10,19-20H,4-5,11-14H2,1-3H3/b17-15+/t19-,20+/m0/s1.
What are the key properties of diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7E,9S,10S)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate is sourced from PubChem (CID 102310511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).