(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride

C19H24Cl2N2 — CID 70407383

IUPAC(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
SMILESCc1ccc([C@@H]2CN3CCNC[C@H]3c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C19H22N2.2ClH/c1-14-6-8-15(9-7-14)18-13-21-11-10-20-12-19(21)17-5-3-2-4-16(17)18;;/h2-9,18-20H,10-13H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyLDBMFJFDKCMRPU-JYRWABTFSA-N
MW351.32 g/mol
LogP3.93
Rot. Bonds1

About (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride

(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride (PubChem CID 70407383) has the molecular formula C19H24Cl2N2 and a molecular weight of 351.32 g/mol. Its IUPAC name is (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
PubChem CID70407383
Molecular FormulaC19H24Cl2N2
Molecular Weight351.32 g/mol
Exact Mass350.13
IUPAC Name(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
SMILESCc1ccc([C@@H]2CN3CCNC[C@H]3c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C19H22N2.2ClH/c1-14-6-8-15(9-7-14)18-13-21-11-10-20-12-19(21)17-5-3-2-4-16(17)18;;/h2-9,18-20H,10-13H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyLDBMFJFDKCMRPU-JYRWABTFSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 13457898
4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride
CID 70408466
(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane
CID 143013203
(7R,11bS)-7-(2-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 57134658
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-10-ol;dihydrochloride
CID 21292058
ethane;methanamine;(6S)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 142844228
(7R,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
CID 70407541
[2-[(7R,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]phenyl]methanamine
CID 70407533
(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride
CID 70380809
7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
CID 21292107
(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 70382095
[(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-8-yl]methanamine;dihydrochloride
CID 70381041

Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride?
The IUPAC name of (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride (CID 70407383) is (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride.
What is the SMILES notation for (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride?
The canonical SMILES for (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride is Cc1ccc([C@@H]2CN3CCNC[C@H]3c3ccccc32)cc1.Cl.Cl.
What is the InChIKey of (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride?
The InChIKey is LDBMFJFDKCMRPU-JYRWABTFSA-N. The full InChI is InChI=1S/C19H22N2.2ClH/c1-14-6-8-15(9-7-14)18-13-21-11-10-20-12-19(21)17-5-3-2-4-16(17)18;;/h2-9,18-20H,10-13H2,1H3;2*1H/t18-,19-;;/m0../s1.
What are the key properties of (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride?
(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride is sourced from PubChem (CID 70407383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).