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

C15H17ClN4O — CID 57402929

IUPAC[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4ccc(Cl)cc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H17ClN4O/c1-19-5-9-7-20(8-10(9)6-19)15(21)14-17-12-3-2-11(16)4-13(12)18-14/h2-4,9-10H,5-8H2,1H3,(H,17,18)/t9-,10+
InChIKeyXWWUQTHQBUNBKK-AOOOYVTPSA-N
MW304.78 g/mol
LogP1.85
Rot. Bonds1

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

[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone (PubChem CID 57402929) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
PubChem CID57402929
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4ccc(Cl)cc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H17ClN4O/c1-19-5-9-7-20(8-10(9)6-19)15(21)14-17-12-3-2-11(16)4-13(12)18-14/h2-4,9-10H,5-8H2,1H3,(H,17,18)/t9-,10+
InChIKeyXWWUQTHQBUNBKK-AOOOYVTPSA-N
XLogP1.85
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-1H-benzimidazol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 10446295
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CID 44383311
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methanone
CID 56950378
2-{[(3aR,6aS)5-Methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]carbonyl}-1H-benzimidazole
CID 57391926
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6-difluoro-1H-benzimidazol-2-yl)methanone
CID 57395538
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 57400778
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5-difluoro-1H-benzimidazol-2-yl)methanone
CID 57401167
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanimine
CID 136042265
4-(5-Chloro-1H-benzoimidazol-2-yl)-piperidine-1-carboxylic acid cyclohexylamide
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(4,6-dichloro-1H-benzoimidazol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 11609325
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CID 16191540
4,5-dichloro-11-methyl-N-(3-methylbutyl)-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-12-carboxamide
CID 23641191

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone (CID 57402929) is [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone is CN1C[C@@H]2CN(C(=O)c3nc4ccc(Cl)cc4[nH]3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
The InChIKey is XWWUQTHQBUNBKK-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-19-5-9-7-20(8-10(9)6-19)15(21)14-17-12-3-2-11(16)4-13(12)18-14/h2-4,9-10H,5-8H2,1H3,(H,17,18)/t9-,10+.
What are the key properties of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone?
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 57402929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).