2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride

C20H29ClN4O2 — CID 171709977

IUPAC2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nnc(C(C)(C)C)o4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-20(2,3)18-21-22-19(26-18)24-11-14-10-23(4)17(16(14)12-24)13-6-8-15(25-5)9-7-13;/h6-9,14,16-17H,10-12H2,1-5H3;1H/t14-,16+,17+;/m0./s1
InChIKeyYFOPOZMOCWDQFY-DYWKTHLTSA-N
MW392.93 g/mol
LogP3.54
Rot. Bonds3

About 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride

2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride (PubChem CID 171709977) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
PubChem CID171709977
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nnc(C(C)(C)C)o4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-20(2,3)18-21-22-19(26-18)24-11-14-10-23(4)17(16(14)12-24)13-6-8-15(25-5)9-7-13;/h6-9,14,16-17H,10-12H2,1-5H3;1H/t14-,16+,17+;/m0./s1
InChIKeyYFOPOZMOCWDQFY-DYWKTHLTSA-N
XLogP3.54
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 171708283
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
CID 171330097
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329615
4-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-methylpyrrolo[2,3-b]pyridine;dihydrochloride
CID 171330111
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329740
5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
CID 171329781
6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
CID 171330744
(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709735

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride (CID 171709977) is 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride is COc1ccc([C@@H]2[C@@H]3CN(c4nnc(C(C)(C)C)o4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride?
The InChIKey is YFOPOZMOCWDQFY-DYWKTHLTSA-N. The full InChI is InChI=1S/C20H28N4O2.ClH/c1-20(2,3)18-21-22-19(26-18)24-11-14-10-23(4)17(16(14)12-24)13-6-8-15(25-5)9-7-13;/h6-9,14,16-17H,10-12H2,1-5H3;1H/t14-,16+,17+;/m0./s1.
What are the key properties of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride?
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 171709977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).