(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

C32H46Cl2N4O2S2 — CID 158877938

IUPAC(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
SMILESCCc1cc(SC(C)C)c2c(c1)[C@@H]1CNCCN1C2=O.CCc1cc(SC(C)C)c2c(c1)[C@H]1CNCCN1C2=O.Cl.Cl
InChIInChI=1S/2C16H22N2OS.2ClH/c2*1-4-11-7-12-13-9-17-5-6-18(13)16(19)15(12)14(8-11)20-10(2)3;;/h2*7-8,10,13,17H,4-6,9H2,1-3H3;2*1H/t2*13-;;/m10../s1
InChIKeyYINVXGJGPNOKBG-XMJBXFDUSA-N
MW653.79 g/mol
LogP6.54
Rot. Bonds6

About (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

(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 (PubChem CID 158877938) has the molecular formula C32H46Cl2N4O2S2 and a molecular weight of 653.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158877938
Molecular FormulaC32H46Cl2N4O2S2
Molecular Weight653.79 g/mol
Exact Mass652.24
IUPAC Name(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
SMILESCCc1cc(SC(C)C)c2c(c1)[C@@H]1CNCCN1C2=O.CCc1cc(SC(C)C)c2c(c1)[C@H]1CNCCN1C2=O.Cl.Cl
InChIInChI=1S/2C16H22N2OS.2ClH/c2*1-4-11-7-12-13-9-17-5-6-18(13)16(19)15(12)14(8-11)20-10(2)3;;/h2*7-8,10,13,17H,4-6,9H2,1-3H3;2*1H/t2*13-;;/m10../s1
InChIKeyYINVXGJGPNOKBG-XMJBXFDUSA-N
XLogP6.54
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(SC(C)C)c2c(c1)[C@@H]1CNCCN1C2=O.CCc1cc(SC(C)C)c2c(c1)[C@H]1CNCCN1C2=O.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is YINVXGJGPNOKBG-XMJBXFDUSA-N. The full InChI is InChI=1S/2C16H22N2OS.2ClH/c2*1-4-11-7-12-13-9-17-5-6-18(13)16(19)15(12)14(8-11)20-10(2)3;;/h2*7-8,10,13,17H,4-6,9H2,1-3H3;2*1H/t2*13-;;/m10../s1.
What are the key properties of (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?
(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 has a molecular weight of 653.79 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158877938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).