4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride

C19H25Cl2N3 — CID 70408466

IUPAC4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride
SMILESCNc1ccc([C@@H]2CN3CCNC[C@H]3c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C19H23N3.2ClH/c1-20-15-8-6-14(7-9-15)18-13-22-11-10-21-12-19(22)17-5-3-2-4-16(17)18;;/h2-9,18-21H,10-13H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyIBDGOTCEKDMYPV-JYRWABTFSA-N
MW366.34 g/mol
LogP3.66
Rot. Bonds2

About 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride

4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride (PubChem CID 70408466) has the molecular formula C19H25Cl2N3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride.

Molecular Properties

Compound Name4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride
PubChem CID70408466
Molecular FormulaC19H25Cl2N3
Molecular Weight366.34 g/mol
Exact Mass365.14
IUPAC Name4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride
SMILESCNc1ccc([C@@H]2CN3CCNC[C@H]3c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C19H23N3.2ClH/c1-20-15-8-6-14(7-9-15)18-13-22-11-10-21-12-19(22)17-5-3-2-4-16(17)18;;/h2-9,18-21H,10-13H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyIBDGOTCEKDMYPV-JYRWABTFSA-N
XLogP3.66
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride with MolForge

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Related Compounds

(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
CID 70407383
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 13457898
(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
(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
(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54587671

Frequently Asked Questions

What is the IUPAC name of 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride?
The IUPAC name of 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride (CID 70408466) is 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride.
What is the SMILES notation for 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride?
The canonical SMILES for 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride is CNc1ccc([C@@H]2CN3CCNC[C@H]3c3ccccc32)cc1.Cl.Cl.
What is the InChIKey of 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride?
The InChIKey is IBDGOTCEKDMYPV-JYRWABTFSA-N. The full InChI is InChI=1S/C19H23N3.2ClH/c1-20-15-8-6-14(7-9-15)18-13-22-11-10-21-12-19(22)17-5-3-2-4-16(17)18;;/h2-9,18-21H,10-13H2,1H3;2*1H/t18-,19-;;/m0../s1.
What are the key properties of 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride?
4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride has a molecular weight of 366.34 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride is sourced from PubChem (CID 70408466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).