[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone

C23H26N4O2 — CID 170504412

IUPAC[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
SMILESO=C(c1cnccn1)N1C[C@H]2CN(C(=O)C3CCCC3)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C23H26N4O2/c28-22(17-8-4-5-9-17)27-14-18-13-26(23(29)20-12-24-10-11-25-20)15-19(18)21(27)16-6-2-1-3-7-16/h1-3,6-7,10-12,17-19,21H,4-5,8-9,13-15H2/t18-,19-,21+/m0/s1
InChIKeyOTCCKCWZDAEBOQ-IRFCIJBXSA-N
MW390.49 g/mol
LogP2.94
Rot. Bonds3

About [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone

[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone (PubChem CID 170504412) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
PubChem CID170504412
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
SMILESO=C(c1cnccn1)N1C[C@H]2CN(C(=O)C3CCCC3)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C23H26N4O2/c28-22(17-8-4-5-9-17)27-14-18-13-26(23(29)20-12-24-10-11-25-20)15-19(18)21(27)16-6-2-1-3-7-16/h1-3,6-7,10-12,17-19,21H,4-5,8-9,13-15H2/t18-,19-,21+/m0/s1
InChIKeyOTCCKCWZDAEBOQ-IRFCIJBXSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 171915856
(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,4R,6aS)-4-(4-methoxyphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170510306
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-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170512103
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
[(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
[(2R)-2-phenylmorpholin-4-yl]-pyrazin-2-ylmethanone
CID 31414918
[(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
1-(pyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 16776959
[(3aR,6aS)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457905
(2-methyl-6-phenylmorpholin-4-yl)-pyrazin-2-ylmethanone
CID 47914748

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
The IUPAC name of [(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) is [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
The canonical SMILES for [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone is O=C(c1cnccn1)N1C[C@H]2CN(C(=O)C3CCCC3)[C@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
The InChIKey is OTCCKCWZDAEBOQ-IRFCIJBXSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-22(17-8-4-5-9-17)27-14-18-13-26(23(29)20-12-24-10-11-25-20)15-19(18)21(27)16-6-2-1-3-7-16/h1-3,6-7,10-12,17-19,21H,4-5,8-9,13-15H2/t18-,19-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone?
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone has a molecular weight of 390.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone is sourced from PubChem (CID 170504412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).