(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride

C19H23Cl2N3O — CID 70381856

IUPAC(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
SMILESCl.Cl.NCc1cccc2c1[C@H](c1ccccc1)CN1CCNC(=O)[C@H]21
InChIInChI=1S/C19H21N3O.2ClH/c20-11-14-7-4-8-15-17(14)16(13-5-2-1-3-6-13)12-22-10-9-21-19(23)18(15)22;;/h1-8,16,18H,9-12,20H2,(H,21,23);2*1H/t16-,18-;;/m0../s1
InChIKeyKSRXUDIFRRSYJK-RYNABIAMSA-N
MW380.32 g/mol
LogP2.61
Rot. Bonds2

About (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride

(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride (PubChem CID 70381856) has the molecular formula C19H23Cl2N3O and a molecular weight of 380.32 g/mol. Its IUPAC name is (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride.

Molecular Properties

Compound Name(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
PubChem CID70381856
Molecular FormulaC19H23Cl2N3O
Molecular Weight380.32 g/mol
Exact Mass379.12
IUPAC Name(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
SMILESCl.Cl.NCc1cccc2c1[C@H](c1ccccc1)CN1CCNC(=O)[C@H]21
InChIInChI=1S/C19H21N3O.2ClH/c20-11-14-7-4-8-15-17(14)16(13-5-2-1-3-6-13)12-22-10-9-21-19(23)18(15)22;;/h1-8,16,18H,9-12,20H2,(H,21,23);2*1H/t16-,18-;;/m0../s1
InChIKeyKSRXUDIFRRSYJK-RYNABIAMSA-N
XLogP2.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,11bS)-8-(aminomethyl)-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,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-8-yl]methanamine;dihydrochloride
CID 70381041
(7R,11bS)-10-hydroxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381528
(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381516
(7S,11bR)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381513
(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381022
(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381272
(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
4-[2-[2-(aminomethyl)phenyl]-2-hydroxyethyl]-3-phenylpiperazin-2-one
CID 70381027
7-(methoxymethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381044
(3S)-4-methyl-3-phenylpiperazin-2-one
CID 86327207
(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-11-amine;dihydrochloride
CID 70380809

Frequently Asked Questions

What is the IUPAC name of (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
The IUPAC name of (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride (CID 70381856) is (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride.
What is the SMILES notation for (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
The canonical SMILES for (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride is Cl.Cl.NCc1cccc2c1[C@H](c1ccccc1)CN1CCNC(=O)[C@H]21.
What is the InChIKey of (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
The InChIKey is KSRXUDIFRRSYJK-RYNABIAMSA-N. The full InChI is InChI=1S/C19H21N3O.2ClH/c20-11-14-7-4-8-15-17(14)16(13-5-2-1-3-6-13)12-22-10-9-21-19(23)18(15)22;;/h1-8,16,18H,9-12,20H2,(H,21,23);2*1H/t16-,18-;;/m0../s1.
What are the key properties of (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride?
(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride is sourced from PubChem (CID 70381856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).