(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride

C24H34Cl2N2 — CID 13457914

IUPAC(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
SMILESCCCCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1.Cl.Cl
InChIInChI=1S/C24H32N2.2ClH/c1-2-3-4-10-15-25-16-17-26-18-23(20-11-6-5-7-12-20)21-13-8-9-14-22(21)24(26)19-25;;/h5-9,11-14,23-24H,2-4,10,15-19H2,1H3;2*1H/t23-,24-;;/m0../s1
InChIKeyYQDYIICZOKGPAI-WLKYSPGFSA-N
MW421.46 g/mol
LogP5.91
Rot. Bonds6

About (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride

(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride (PubChem CID 13457914) has the molecular formula C24H34Cl2N2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
PubChem CID13457914
Molecular FormulaC24H34Cl2N2
Molecular Weight421.46 g/mol
Exact Mass420.21
IUPAC Name(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
SMILESCCCCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1.Cl.Cl
InChIInChI=1S/C24H32N2.2ClH/c1-2-3-4-10-15-25-16-17-26-18-23(20-11-6-5-7-12-20)21-13-8-9-14-22(21)24(26)19-25;;/h5-9,11-14,23-24H,2-4,10,15-19H2,1H3;2*1H/t23-,24-;;/m0../s1
InChIKeyYQDYIICZOKGPAI-WLKYSPGFSA-N
XLogP5.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride?
The IUPAC name of (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride (CID 13457914) is (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride.
What is the SMILES notation for (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride?
The canonical SMILES for (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride is CCCCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1.Cl.Cl.
What is the InChIKey of (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride?
The InChIKey is YQDYIICZOKGPAI-WLKYSPGFSA-N. The full InChI is InChI=1S/C24H32N2.2ClH/c1-2-3-4-10-15-25-16-17-26-18-23(20-11-6-5-7-12-20)21-13-8-9-14-22(21)24(26)19-25;;/h5-9,11-14,23-24H,2-4,10,15-19H2,1H3;2*1H/t23-,24-;;/m0../s1.
What are the key properties of (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride?
(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride has a molecular weight of 421.46 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride is sourced from PubChem (CID 13457914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).