1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C22H24N6O2 — CID 171387013

IUPAC1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2[C@H]1c1ccccc1C
InChIInChI=1S/C22H24N6O2/c1-3-18(29)27-12-15-11-26(13-17(15)19(27)16-8-5-4-7-14(16)2)21(30)20-24-22-23-9-6-10-28(22)25-20/h4-10,15,17,19H,3,11-13H2,1-2H3/t15-,17-,19+/m0/s1
InChIKeySQWWAKXIBUECGW-VDZJLULYSA-N
MW404.47 g/mol
LogP2.11
Rot. Bonds3

About 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 171387013) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID171387013
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2[C@H]1c1ccccc1C
InChIInChI=1S/C22H24N6O2/c1-3-18(29)27-12-15-11-26(13-17(15)19(27)16-8-5-4-7-14(16)2)21(30)20-24-22-23-9-6-10-28(22)25-20/h4-10,15,17,19H,3,11-13H2,1-2H3/t15-,17-,19+/m0/s1
InChIKeySQWWAKXIBUECGW-VDZJLULYSA-N
XLogP2.11
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177
1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3aR,4S,6aS)-2-(4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 170513193
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methyl-2-pyridinyl)ethanone;dihydrochloride
CID 171330101
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethylpyrazol-3-yl)methanone;hydrochloride
CID 171708572
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
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166621782
1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
CID 171706883
[(3aR,4S,6aS)-2-(2-amino-1,3-thiazole-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171386284

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 171387013) is 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2[C@H]1c1ccccc1C.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is SQWWAKXIBUECGW-VDZJLULYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-18(29)27-12-15-11-26(13-17(15)19(27)16-8-5-4-7-14(16)2)21(30)20-24-22-23-9-6-10-28(22)25-20/h4-10,15,17,19H,3,11-13H2,1-2H3/t15-,17-,19+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 404.47 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 171387013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).