Home > Compound List > Compound details
129970-98-5 molecular structure
click picture or here to close

ethyl (2S)-2-[(3S,5aS,9aS,10aS)-3-methyl-1,4-dioxo-dodecahydropiperazino[1,2-a]indol-2-yl]pentanoate

ChemBase ID: 176386
Molecular Formular: C19H30N2O4
Molecular Mass: 350.4525
Monoisotopic Mass: 350.22055745
SMILES and InChIs

SMILES:
C1CC[C@H]2[C@@H](C1)C[C@@H]1N2C(=O)[C@@H](N(C1=O)[C@@H](CCC)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)[C@@H](N1[C@@H](C)C(=O)N2[C@H](C1=O)C[C@H]1[C@@H]2CCCC1)CCC
InChI:
InChI=1S/C19H30N2O4/c1-4-8-15(19(24)25-5-2)20-12(3)17(22)21-14-10-7-6-9-13(14)11-16(21)18(20)23/h12-16H,4-11H2,1-3H3/t12-,13-,14-,15-,16-/m0/s1
InChIKey:
BSZZSBSELAVBAG-QXKUPLGCSA-N

Cite this record

CBID:176386 http://www.chembase.cn/molecule-176386.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-[(3S,5aS,9aS,10aS)-3-methyl-1,4-dioxo-dodecahydropiperazino[1,2-a]indol-2-yl]pentanoate
IUPAC Traditional name
ethyl (2S)-2-[(3S,5aS,9aS,10aS)-3-methyl-1,4-dioxo-octahydro-3H-piperazino[1,2-a]indol-2-yl]pentanoate
Synonyms
(αS,3S,5aS,9aS,10aS)-Decahydro-3-methyl-1,4-dioxo-α-propylpyrazino[1,2-a]indole-2(1H)-acetic Acid Ethyl Ester
[3S-[2(R*),3α,5aβ,9aβ,10aβ]]-Decahydro-3-methyl-1,4-dioxo-α-propylpyrazino[1,2-a]indole-2(1H)-acetic Acid Ethyl Ester
Perindopril Diketopiperazine
CAS Number
129970-98-5
PubChem SID
164232296
PubChem CID
57703964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P287525 external link Add to cart
PubChem 57703964 external link
Data Source Data ID Price
TRC
P287525 external link Add to cart Please log in.
Data Source Data ID
PubChem 57703964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.624647  H Acceptors
H Donor LogD (pH = 5.5) 2.2247572 
LogD (pH = 7.4) 2.2247572  Log P 2.2247572 
Molar Refractivity 92.615 cm3 Polarizability 36.759365 Å3
Polar Surface Area 66.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
98-101°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P287525 external link
Perindopril Diketopiperazine is an impurity of Perindopril (P287500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koenigbauer, M., et al.: Pharm. Res., 11, 777 (1994)
  • • Andres, C., et al.: Int. J. Pharm., 218, 153 (1994)
  • • Chadha, R., et al.: Pharmazie, 58, 631 (1994)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle