[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone

C21H22N4O — CID 58646802

IUPAC[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4ccc(-c5ccccc5)cc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C21H22N4O/c1-24-10-16-12-25(13-17(16)11-24)21(26)20-22-18-8-7-15(9-19(18)23-20)14-5-3-2-4-6-14/h2-9,16-17H,10-13H2,1H3,(H,22,23)/t16-,17+
InChIKeyQIGOVWKQCUWSMY-CALCHBBNSA-N
MW346.43 g/mol
LogP2.86
Rot. Bonds2

About [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone

[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone (PubChem CID 58646802) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone
PubChem CID58646802
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4ccc(-c5ccccc5)cc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C21H22N4O/c1-24-10-16-12-25(13-17(16)11-24)21(26)20-22-18-8-7-15(9-19(18)23-20)14-5-3-2-4-6-14/h2-9,16-17H,10-13H2,1H3,(H,22,23)/t16-,17+
InChIKeyQIGOVWKQCUWSMY-CALCHBBNSA-N
XLogP2.86
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pf-06305591
CID 71666749
Benzenecarboximidamide, 4-(((1-methyl-5-(1-(1-pyrrolidinylcarbonyl)cyclopropyl)-1H-benzimidazol-2-yl)methyl)amino)-
CID 9953722
1-Ethyl-3-(5-phenyl-1H-benzoimidazol-2-yl)-urea
CID 18008864
1,3-diethyl-5-(4-phenyl-1H-imidazol-5-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581397
(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
5-[6-amino-2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647077
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46234211
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49868745
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870775
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913397
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 57339489
Rbamate
CID 59237075

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone (CID 58646802) is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone is CN1C[C@@H]2CN(C(=O)c3nc4ccc(-c5ccccc5)cc4[nH]3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone?
The InChIKey is QIGOVWKQCUWSMY-CALCHBBNSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24-10-16-12-25(13-17(16)11-24)21(26)20-22-18-8-7-15(9-19(18)23-20)14-5-3-2-4-6-14/h2-9,16-17H,10-13H2,1H3,(H,22,23)/t16-,17+.
What are the key properties of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone?
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone has a molecular weight of 346.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 58646802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).