diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate

C23H25N3O5 — CID 139116560

IUPACdiethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
SMILESCCOC(=O)C1=C(\C)[C@H](C(=O)OCC)[C@@H](c2ccc(C#N)cc2)N2CCC(=O)N2/C=C\1
InChIInChI=1S/C23H25N3O5/c1-4-30-22(28)18-10-12-25-19(27)11-13-26(25)21(17-8-6-16(14-24)7-9-17)20(15(18)3)23(29)31-5-2/h6-10,12,20-21H,4-5,11,13H2,1-3H3/b12-10-,18-15+/t20-,21+/m0/s1
InChIKeyCRCZAPRPAHPOBO-LTJYWJEUSA-N
MW423.47 g/mol
LogP2.63
Rot. Bonds5

About diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate

diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate (PubChem CID 139116560) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
PubChem CID139116560
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namediethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
SMILESCCOC(=O)C1=C(\C)[C@H](C(=O)OCC)[C@@H](c2ccc(C#N)cc2)N2CCC(=O)N2/C=C\1
InChIInChI=1S/C23H25N3O5/c1-4-30-22(28)18-10-12-25-19(27)11-13-26(25)21(17-8-6-16(14-24)7-9-17)20(15(18)3)23(29)31-5-2/h6-10,12,20-21H,4-5,11,13H2,1-3H3/b12-10-,18-15+/t20-,21+/m0/s1
InChIKeyCRCZAPRPAHPOBO-LTJYWJEUSA-N
XLogP2.63
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate with MolForge

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Related Compounds

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(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The IUPAC name of diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate (CID 139116560) is diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate.
What is the SMILES notation for diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The canonical SMILES for diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate is CCOC(=O)C1=C(\C)[C@H](C(=O)OCC)[C@@H](c2ccc(C#N)cc2)N2CCC(=O)N2/C=C\1.
What is the InChIKey of diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
The InChIKey is CRCZAPRPAHPOBO-LTJYWJEUSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-30-22(28)18-10-12-25-19(27)11-13-26(25)21(17-8-6-16(14-24)7-9-17)20(15(18)3)23(29)31-5-2/h6-10,12,20-21H,4-5,11,13H2,1-3H3/b12-10-,18-15+/t20-,21+/m0/s1.
What are the key properties of diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate?
diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate is sourced from PubChem (CID 139116560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).