Basic information
- CAS
42021-16-9- Standard SMILES
c1ccc2c3c([nH]c2c1)CN1CCNCC1C3- InChIKey
FLWHGQJRIYDGPK-UHFFFAOYSA-N- Molecular formula
- C14H17N3
- Average molar mass
- 227.3 g/mol
- Monoisotopic mass
- 227.14224754
Overview
CNS depressant; RN given refers to (DL)-isomer; structure
Names & identifiers
- Preferred name
- 1,2,3,4,6,7,12,12a-Octahydropyrazino(2',1':6,1)pyrido(3,4-b)indole
- IUPAC
- 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Names & synonyms
1,2,3,4,6,7,12,12a-Octahydropyrazino(2',1':6,1)pyrido(3,4-b)indole42021-16-9RefChem:90661055344-28-0Pyrazino(1',2':1,6)pyrido(3,4-b)indole, 1,2,3,4,6,7,12,12a-octahydro-, (+-)-CHEMBL101491SCHEMBL3065071SCHEMBL19139017DTXSID00874541NSC143690NSC-143690OCTAHYDROPYRAZINO2161PYRIDO34BINDOLE
Show more names
1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indole
Database identifiers
- CAS
42021-16-9、55344-28-0- PubChem CID
- 286016
- DTXSID
DTXSID00874541- ChEMBL
CHEMBL101491- Nikkaji
- J351.820E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 31.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 293
Experimental & physicochemical properties
LogP0.36
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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