[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone

C22H28N4O2 — CID 171911549

IUPAC[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone
SMILESCc1nnc(N2C[C@H]3CN(C(=O)C4CCCCC4)[C@H](c4ccccc4)[C@H]3C2)o1
InChIInChI=1S/C22H28N4O2/c1-15-23-24-22(28-15)25-12-18-13-26(21(27)17-10-6-3-7-11-17)20(19(18)14-25)16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyAASDJOGZGLEJTG-SLFFLAALSA-N
MW380.49 g/mol
LogP3.59
Rot. Bonds3

About [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone

[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone (PubChem CID 171911549) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone
PubChem CID171911549
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone
SMILESCc1nnc(N2C[C@H]3CN(C(=O)C4CCCCC4)[C@H](c4ccccc4)[C@H]3C2)o1
InChIInChI=1S/C22H28N4O2/c1-15-23-24-22(28-15)25-12-18-13-26(21(27)17-10-6-3-7-11-17)20(19(18)14-25)16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyAASDJOGZGLEJTG-SLFFLAALSA-N
XLogP3.59
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 171912595
1-[(3aR,4S,6aS)-5-(cyclobutanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 170502997
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171906443
(3S,4R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidine-3,4-diol
CID 130621915
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170512103
1-[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 171389133
3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129216686
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone?
The IUPAC name of [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone (CID 171911549) is [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone is Cc1nnc(N2C[C@H]3CN(C(=O)C4CCCCC4)[C@H](c4ccccc4)[C@H]3C2)o1.
What is the InChIKey of [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone?
The InChIKey is AASDJOGZGLEJTG-SLFFLAALSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-23-24-22(28-15)25-12-18-13-26(21(27)17-10-6-3-7-11-17)20(19(18)14-25)16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-14H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone?
[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone has a molecular weight of 380.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone is sourced from PubChem (CID 171911549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).