(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride

C32H46Cl2N4O2 — CID 161449112

IUPAC(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
SMILESCCCc1cc(CC)cc2c1C(=O)N1CCNC[C@@H]21.CCCc1cc(CC)cc2c1C(=O)N1CCNC[C@H]21.Cl.Cl
InChIInChI=1S/2C16H22N2O.2ClH/c2*1-3-5-12-8-11(4-2)9-13-14-10-17-6-7-18(14)16(19)15(12)13;;/h2*8-9,14,17H,3-7,10H2,1-2H3;2*1H/t2*14-;;/m10../s1
InChIKeyRIWDEVSKJBRDQJ-XUZVGNKESA-N
MW589.65 g/mol
LogP5.45
Rot. Bonds6

About (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride

(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride (PubChem CID 161449112) has the molecular formula C32H46Cl2N4O2 and a molecular weight of 589.65 g/mol. Its IUPAC name is (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride.

Molecular Properties

Compound Name(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
PubChem CID161449112
Molecular FormulaC32H46Cl2N4O2
Molecular Weight589.65 g/mol
Exact Mass588.30
IUPAC Name(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
SMILESCCCc1cc(CC)cc2c1C(=O)N1CCNC[C@@H]21.CCCc1cc(CC)cc2c1C(=O)N1CCNC[C@H]21.Cl.Cl
InChIInChI=1S/2C16H22N2O.2ClH/c2*1-3-5-12-8-11(4-2)9-13-14-10-17-6-7-18(14)16(19)15(12)13;;/h2*8-9,14,17H,3-7,10H2,1-2H3;2*1H/t2*14-;;/m10../s1
InChIKeyRIWDEVSKJBRDQJ-XUZVGNKESA-N
XLogP5.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride with MolForge

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Related Compounds

(10bR)-9-ethyl-7-(hydroxymethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-(hydroxymethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 160920259
(10bR)-9-ethyl-7-propan-2-ylsulfanyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propan-2-ylsulfanyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 158877938
7-chloro-9-ethyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;ethene
CID 143031960
(10bS)-9-ethyl-7-(trifluoromethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911522
(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 58911653
(10bS)-7,8-dichloro-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 68687590
8-butoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 23456500
(10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11233293
6,8-diethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one
CID 84637887
(10bR)-7-chloro-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11207650
(10bR)-7-chloro-9-(cyclobutylmethoxy)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 11175295
(10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911621

Frequently Asked Questions

What is the IUPAC name of (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride?
The IUPAC name of (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride (CID 161449112) is (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride.
What is the SMILES notation for (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride?
The canonical SMILES for (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride is CCCc1cc(CC)cc2c1C(=O)N1CCNC[C@@H]21.CCCc1cc(CC)cc2c1C(=O)N1CCNC[C@H]21.Cl.Cl.
What is the InChIKey of (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride?
The InChIKey is RIWDEVSKJBRDQJ-XUZVGNKESA-N. The full InChI is InChI=1S/2C16H22N2O.2ClH/c2*1-3-5-12-8-11(4-2)9-13-14-10-17-6-7-18(14)16(19)15(12)13;;/h2*8-9,14,17H,3-7,10H2,1-2H3;2*1H/t2*14-;;/m10../s1.
What are the key properties of (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride?
(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride has a molecular weight of 589.65 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride is sourced from PubChem (CID 161449112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).