(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride

C19H22Cl2N2O2 — CID 70381516

IUPAC(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
SMILESCOc1ccc2c(c1)[C@H]1C(=O)NCCN1C[C@H]2c1ccccc1.Cl.Cl
InChIInChI=1S/C19H20N2O2.2ClH/c1-23-14-7-8-15-16(11-14)18-19(22)20-9-10-21(18)12-17(15)13-5-3-2-4-6-13;;/h2-8,11,17-18H,9-10,12H2,1H3,(H,20,22);2*1H/t17-,18-;;/m0../s1
InChIKeyGHJCNTMVYJZMIJ-MPGISEFESA-N
MW381.30 g/mol
LogP3.16
Rot. Bonds2

About (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride

(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride (PubChem CID 70381516) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride.

Molecular Properties

Compound Name(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
PubChem CID70381516
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Name(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
SMILESCOc1ccc2c(c1)[C@H]1C(=O)NCCN1C[C@H]2c1ccccc1.Cl.Cl
InChIInChI=1S/C19H20N2O2.2ClH/c1-23-14-7-8-15-16(11-14)18-19(22)20-9-10-21(18)12-17(15)13-5-3-2-4-6-13;;/h2-8,11,17-18H,9-10,12H2,1H3,(H,20,22);2*1H/t17-,18-;;/m0../s1
InChIKeyGHJCNTMVYJZMIJ-MPGISEFESA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride with MolForge

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Related Compounds

(7S,11bR)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381513
(7R,11bS)-10-hydroxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381528
(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381022
(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381856
(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381023
(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70380885
(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381272
4-[2-(3-methoxyphenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728500
7-(methoxymethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381044
8-methoxy-5-phenyl-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 102581392
(6R,10bR)-8-methoxy-6-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 67543903
(6R,10bS)-8-methoxy-6-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 67544716

Frequently Asked Questions

What is the IUPAC name of (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
The IUPAC name of (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride (CID 70381516) is (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride.
What is the SMILES notation for (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
The canonical SMILES for (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride is COc1ccc2c(c1)[C@H]1C(=O)NCCN1C[C@H]2c1ccccc1.Cl.Cl.
What is the InChIKey of (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
The InChIKey is GHJCNTMVYJZMIJ-MPGISEFESA-N. The full InChI is InChI=1S/C19H20N2O2.2ClH/c1-23-14-7-8-15-16(11-14)18-19(22)20-9-10-21(18)12-17(15)13-5-3-2-4-6-13;;/h2-8,11,17-18H,9-10,12H2,1H3,(H,20,22);2*1H/t17-,18-;;/m0../s1.
What are the key properties of (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride has a molecular weight of 381.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride is sourced from PubChem (CID 70381516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).