(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

C28H38Cl2N4O4 — CID 160920259

IUPAC(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
SMILESCCc1cc(CO)c2c(c1)[C@@H]1CNCCN1C2=O.CCc1cc(CO)c2c(c1)[C@H]1CNCCN1C2=O.Cl.Cl
InChIInChI=1S/2C14H18N2O2.2ClH/c2*1-2-9-5-10(8-17)13-11(6-9)12-7-15-3-4-16(12)14(13)18;;/h2*5-6,12,15,17H,2-4,7-8H2,1H3;2*1H/t2*12-;;/m10../s1
InChIKeyPMAYXWISBYZHDF-VUIMEFRESA-N
MW565.54 g/mol
LogP2.53
Rot. Bonds4

About (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

(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 (PubChem CID 160920259) has the molecular formula C28H38Cl2N4O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160920259
Molecular FormulaC28H38Cl2N4O4
Molecular Weight565.54 g/mol
Exact Mass564.23
IUPAC Name(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
SMILESCCc1cc(CO)c2c(c1)[C@@H]1CNCCN1C2=O.CCc1cc(CO)c2c(c1)[C@H]1CNCCN1C2=O.Cl.Cl
InChIInChI=1S/2C14H18N2O2.2ClH/c2*1-2-9-5-10(8-17)13-11(6-9)12-7-15-3-4-16(12)14(13)18;;/h2*5-6,12,15,17H,2-4,7-8H2,1H3;2*1H/t2*12-;;/m10../s1
InChIKeyPMAYXWISBYZHDF-VUIMEFRESA-N
XLogP2.53
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
7-chloro-9-ethyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;ethene
CID 143031960
(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
(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
(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
(10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(CO)c2c(c1)[C@@H]1CNCCN1C2=O.CCc1cc(CO)c2c(c1)[C@H]1CNCCN1C2=O.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is PMAYXWISBYZHDF-VUIMEFRESA-N. The full InChI is InChI=1S/2C14H18N2O2.2ClH/c2*1-2-9-5-10(8-17)13-11(6-9)12-7-15-3-4-16(12)14(13)18;;/h2*5-6,12,15,17H,2-4,7-8H2,1H3;2*1H/t2*12-;;/m10../s1.
What are the key properties of (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?
(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 has a molecular weight of 565.54 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160920259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).