Basic information
- CAS
163213-39-6- Standard SMILES
COC(=O)c1cc2n(n1)CCCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)C2=O- InChIKey
DGUPXVDPNYUYED-UHFFFAOYSA-N- Molecular formula
- C21H32N4O5
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.23727013
Names & identifiers
- Preferred name
- Methyl 5-[2-[1-[(1,1-dimethylethoxy)carbonyl]-4-piperidinyl]ethyl]-5,6,7,8-tetrahydro-4-oxo-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
- IUPAC
- methyl 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
- English name
- 5-[2-(1-tert-Butoxycarbonyl-piperidin-4-yl)-ethyl]-4-oxo-3a,4,5,6,7,8-hexahydro-3H-1,5,8a-triaza-azulene-2-carboxylic acid
- Molecular formula
- C21H32N4O5
- Molecular weight
- 420.5
Names & synonyms
DTXSID101101395Methyl 5-[2-[1-[(1,1-dimethylethoxy)carbonyl]-4-piperidinyl]ethyl]-5,6,7,8-tetrahydro-4-oxo-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate4H-Pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid, 5-[2-[1-[(1,1-dimethylethoxy)carbonyl]-4-piperidinyl]ethyl]-5,6,7,8-tetrahydro-4-oxo-, methyl ester
Database identifiers
- CAS
163213-39-6- PubChem CID
- 10693432
- DTXSID
DTXSID101101395
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 94 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 642
Physicochemical properties
- Boiling point
- 587.9 · 587.9±35.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- -1.42 · -1.42±0.20(Predicted)
Chemistry & industry
Suppliers1 total
上海常丰生物医药科技有限公司+86-021-61727342 13611721451 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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