1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride

C17H24Cl2N4OS — CID 120659724

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
SMILESCc1ccc2nc(CSCC(=O)N3C[C@H]4CNC[C@H]4C3)cn2c1.Cl.Cl
InChIInChI=1S/C17H22N4OS.2ClH/c1-12-2-3-16-19-15(9-20(16)6-12)10-23-11-17(22)21-7-13-4-18-5-14(13)8-21;;/h2-3,6,9,13-14,18H,4-5,7-8,10-11H2,1H3;2*1H/t13-,14+;;
InChIKeyJOAJFQCUVSNFQF-DUFSSLHGSA-N
MW403.38 g/mol
LogP2.40
Rot. Bonds4

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride (PubChem CID 120659724) has the molecular formula C17H24Cl2N4OS and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
PubChem CID120659724
Molecular FormulaC17H24Cl2N4OS
Molecular Weight403.38 g/mol
Exact Mass402.10
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
SMILESCc1ccc2nc(CSCC(=O)N3C[C@H]4CNC[C@H]4C3)cn2c1.Cl.Cl
InChIInChI=1S/C17H22N4OS.2ClH/c1-12-2-3-16-19-15(9-20(16)6-12)10-23-11-17(22)21-7-13-4-18-5-14(13)8-21;;/h2-3,6,9,13-14,18H,4-5,7-8,10-11H2,1H3;2*1H/t13-,14+;;
InChIKeyJOAJFQCUVSNFQF-DUFSSLHGSA-N
XLogP2.40
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride (CID 120659724) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride is Cc1ccc2nc(CSCC(=O)N3C[C@H]4CNC[C@H]4C3)cn2c1.Cl.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
The InChIKey is JOAJFQCUVSNFQF-DUFSSLHGSA-N. The full InChI is InChI=1S/C17H22N4OS.2ClH/c1-12-2-3-16-19-15(9-20(16)6-12)10-23-11-17(22)21-7-13-4-18-5-14(13)8-21;;/h2-3,6,9,13-14,18H,4-5,7-8,10-11H2,1H3;2*1H/t13-,14+;;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride has a molecular weight of 403.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride is sourced from PubChem (CID 120659724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).