1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

C18H21N5O2 — CID 154787765

IUPAC1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)ccc3-n3cnnc3)C[C@@H]2C1
InChIInChI=1S/C18H21N5O2/c1-12-3-4-17(23-10-19-20-11-23)16(5-12)18(25)22-8-14-6-21(13(2)24)7-15(14)9-22/h3-5,10-11,14-15H,6-9H2,1-2H3/t14-,15+
InChIKeyCZTRTMSHMFYYTN-GASCZTMLSA-N
MW339.40 g/mol
LogP1.13
Rot. Bonds2

About 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 154787765) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID154787765
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)ccc3-n3cnnc3)C[C@@H]2C1
InChIInChI=1S/C18H21N5O2/c1-12-3-4-17(23-10-19-20-11-23)16(5-12)18(25)22-8-14-6-21(13(2)24)7-15(14)9-22/h3-5,10-11,14-15H,6-9H2,1-2H3/t14-,15+
InChIKeyCZTRTMSHMFYYTN-GASCZTMLSA-N
XLogP1.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone with MolForge

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Related Compounds

[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 155960637
1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
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(3-methoxypiperidin-1-yl)-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 136539554
(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide
CID 164636343
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-methylbenzenesulfonamide
CID 115561059
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 168869599
(2,5-dimethylphenyl)-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 142424231
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 154787765) is 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is CC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)ccc3-n3cnnc3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is CZTRTMSHMFYYTN-GASCZTMLSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-3-4-17(23-10-19-20-11-23)16(5-12)18(25)22-8-14-6-21(13(2)24)7-15(14)9-22/h3-5,10-11,14-15H,6-9H2,1-2H3/t14-,15+.
What are the key properties of 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 154787765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).