N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride

C18H25Cl2N5O2 — CID 154901382

IUPACN-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1nc(Cc2ccccc2)no1)C12CNCC1CNC2
InChIInChI=1S/C18H23N5O2.2ClH/c24-17(18-11-19-9-14(18)10-20-12-18)21-7-6-16-22-15(23-25-16)8-13-4-2-1-3-5-13;;/h1-5,14,19-20H,6-12H2,(H,21,24);2*1H
InChIKeyFEBCFBHIGOIOGG-UHFFFAOYSA-N
MW414.34 g/mol
LogP0.97
Rot. Bonds6

About N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride

N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride (PubChem CID 154901382) has the molecular formula C18H25Cl2N5O2 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
PubChem CID154901382
Molecular FormulaC18H25Cl2N5O2
Molecular Weight414.34 g/mol
Exact Mass413.14
IUPAC NameN-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1nc(Cc2ccccc2)no1)C12CNCC1CNC2
InChIInChI=1S/C18H23N5O2.2ClH/c24-17(18-11-19-9-14(18)10-20-12-18)21-7-6-16-22-15(23-25-16)8-13-4-2-1-3-5-13;;/h1-5,14,19-20H,6-12H2,(H,21,24);2*1H
InChIKeyFEBCFBHIGOIOGG-UHFFFAOYSA-N
XLogP0.97
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylsulfanylpropanamide
CID 118781230
(2S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-dioxane-2-carboxamide
CID 125172158
(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97109601
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,5-difluorobenzamide
CID 91763292
(3aR,6aR)-5-methyl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50966313
(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 97119837
(3S)-3-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1,3-dicarboxamide
CID 97155010
(3aS,6aS)-5-cyclopentyl-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133135186
(3aR,6aR)-5-cyclopentyl-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50954774
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 70753464
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-imidazol-1-ylacetamide
CID 91784327
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutanecarboxamide
CID 47437849

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride (CID 154901382) is N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCc1nc(Cc2ccccc2)no1)C12CNCC1CNC2.
What is the InChIKey of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
The InChIKey is FEBCFBHIGOIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.2ClH/c24-17(18-11-19-9-14(18)10-20-12-18)21-7-6-16-22-15(23-25-16)8-13-4-2-1-3-5-13;;/h1-5,14,19-20H,6-12H2,(H,21,24);2*1H.
What are the key properties of N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride has a molecular weight of 414.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride is sourced from PubChem (CID 154901382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).