(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride

C18H23Cl2N3 — CID 70380809

IUPAC(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride
SMILESCl.Cl.Nc1cccc2c1[C@H]1CNCCN1C[C@H]2c1ccccc1
InChIInChI=1S/C18H21N3.2ClH/c19-16-8-4-7-14-15(13-5-2-1-3-6-13)12-21-10-9-20-11-17(21)18(14)16;;/h1-8,15,17,20H,9-12,19H2;2*1H/t15-,17+;;/m0../s1
InChIKeySWDNBMWVNRXZKH-WUGUAYAESA-N
MW352.31 g/mol
LogP3.20
Rot. Bonds1

About (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride

(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride (PubChem CID 70380809) has the molecular formula C18H23Cl2N3 and a molecular weight of 352.31 g/mol. Its IUPAC name is (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride.

Molecular Properties

Compound Name(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride
PubChem CID70380809
Molecular FormulaC18H23Cl2N3
Molecular Weight352.31 g/mol
Exact Mass351.13
IUPAC Name(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride
SMILESCl.Cl.Nc1cccc2c1[C@H]1CNCCN1C[C@H]2c1ccccc1
InChIInChI=1S/C18H21N3.2ClH/c19-16-8-4-7-14-15(13-5-2-1-3-6-13)12-21-10-9-20-11-17(21)18(14)16;;/h1-8,15,17,20H,9-12,19H2;2*1H/t15-,17+;;/m0../s1
InChIKeySWDNBMWVNRXZKH-WUGUAYAESA-N
XLogP3.20
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride?
The IUPAC name of (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride (CID 70380809) is (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride.
What is the SMILES notation for (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride?
The canonical SMILES for (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride is Cl.Cl.Nc1cccc2c1[C@H]1CNCCN1C[C@H]2c1ccccc1.
What is the InChIKey of (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride?
The InChIKey is SWDNBMWVNRXZKH-WUGUAYAESA-N. The full InChI is InChI=1S/C18H21N3.2ClH/c19-16-8-4-7-14-15(13-5-2-1-3-6-13)12-21-10-9-20-11-17(21)18(14)16;;/h1-8,15,17,20H,9-12,19H2;2*1H/t15-,17+;;/m0../s1.
What are the key properties of (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride?
(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride has a molecular weight of 352.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride is sourced from PubChem (CID 70380809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).