(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride

C44H56Cl2N4O — CID 70423563

IUPAC(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride
SMILESCCCC(=O)N1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1.CCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1.Cl.Cl
InChIInChI=1S/C22H26N2O.C22H28N2.2ClH/c1-2-8-22(25)24-14-13-23-15-20(17-9-4-3-5-10-17)18-11-6-7-12-19(18)21(23)16-24;1-2-3-13-23-14-15-24-16-21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22(24)17-23;;/h3-7,9-12,20-21H,2,8,13-16H2,1H3;4-12,21-22H,2-3,13-17H2,1H3;2*1H/t20-,21+;21-,22+;;/m00../s1
InChIKeyKGFNHAISJIWZCL-LPADRRBPSA-N
MW727.87 g/mol
LogP8.95
Rot. Bonds7

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

(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride (PubChem CID 70423563) has the molecular formula C44H56Cl2N4O and a molecular weight of 727.87 g/mol. Its IUPAC name is (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride
PubChem CID70423563
Molecular FormulaC44H56Cl2N4O
Molecular Weight727.87 g/mol
Exact Mass726.38
IUPAC Name(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride
SMILESCCCC(=O)N1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1.CCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1.Cl.Cl
InChIInChI=1S/C22H26N2O.C22H28N2.2ClH/c1-2-8-22(25)24-14-13-23-15-20(17-9-4-3-5-10-17)18-11-6-7-12-19(18)21(23)16-24;1-2-3-13-23-14-15-24-16-21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22(24)17-23;;/h3-7,9-12,20-21H,2,8,13-16H2,1H3;4-12,21-22H,2-3,13-17H2,1H3;2*1H/t20-,21+;21-,22+;;/m00../s1
InChIKeyKGFNHAISJIWZCL-LPADRRBPSA-N
XLogP8.95
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457914
(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
2-nonyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212023
1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]pentan-1-one
CID 110293138
(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 88654143
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
CID 86285799
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-(4-methyl-3-phenylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 171387000
2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-10-ol
CID 21292086
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149

Frequently Asked Questions

What is the IUPAC name of (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride?
The IUPAC name of (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride (CID 70423563) is (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride is CCCC(=O)N1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1.CCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1.Cl.Cl.
What is the InChIKey of (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride?
The InChIKey is KGFNHAISJIWZCL-LPADRRBPSA-N. The full InChI is InChI=1S/C22H26N2O.C22H28N2.2ClH/c1-2-8-22(25)24-14-13-23-15-20(17-9-4-3-5-10-17)18-11-6-7-12-19(18)21(23)16-24;1-2-3-13-23-14-15-24-16-21(18-9-5-4-6-10-18)19-11-7-8-12-20(19)22(24)17-23;;/h3-7,9-12,20-21H,2,8,13-16H2,1H3;4-12,21-22H,2-3,13-17H2,1H3;2*1H/t20-,21+;21-,22+;;/m00../s1.
What are the key properties of (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride?
(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride has a molecular weight of 727.87 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 70423563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).