(10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride

C15H19ClN2O2 — CID 155856479

IUPAC(10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCC(C)C(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-10(2)14(18)16-7-8-17-13(9-16)11-5-3-4-6-12(11)15(17)19;/h3-6,10,13H,7-9H2,1-2H3;1H/t13-;/m1./s1
InChIKeyQJJJODDTHYAJEG-BTQNPOSSSA-N
MW294.78 g/mol
LogP2.10
Rot. Bonds1

About (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride

(10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride (PubChem CID 155856479) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride.

Molecular Properties

Compound Name(10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride
PubChem CID155856479
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name(10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride
SMILESCC(C)C(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-10(2)14(18)16-7-8-17-13(9-16)11-5-3-4-6-12(11)15(17)19;/h3-6,10,13H,7-9H2,1-2H3;1H/t13-;/m1./s1
InChIKeyQJJJODDTHYAJEG-BTQNPOSSSA-N
XLogP2.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride?
The IUPAC name of (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride (CID 155856479) is (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride.
What is the SMILES notation for (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride?
The canonical SMILES for (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride is CC(C)C(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1.Cl.
What is the InChIKey of (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride?
The InChIKey is QJJJODDTHYAJEG-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H18N2O2.ClH/c1-10(2)14(18)16-7-8-17-13(9-16)11-5-3-4-6-12(11)15(17)19;/h3-6,10,13H,7-9H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride?
(10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(2-methylpropanoyl)-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one;hydrochloride is sourced from PubChem (CID 155856479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).