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

C15H18N4O — CID 57391926

IUPAC[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-benzimidazol-2-yl)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H18N4O/c1-18-6-10-8-19(9-11(10)7-18)15(20)14-16-12-4-2-3-5-13(12)17-14/h2-5,10-11H,6-9H2,1H3,(H,16,17)/t10-,11+
InChIKeyLXVXLEBCNVNKBY-PHIMTYICSA-N
MW270.34 g/mol
LogP1.20
Rot. Bonds1

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

[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-benzimidazol-2-yl)methanone (PubChem CID 57391926) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(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]-(1H-benzimidazol-2-yl)methanone
PubChem CID57391926
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-benzimidazol-2-yl)methanone
SMILESCN1C[C@@H]2CN(C(=O)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H18N4O/c1-18-6-10-8-19(9-11(10)7-18)15(20)14-16-12-4-2-3-5-13(12)17-14/h2-5,10-11H,6-9H2,1H3,(H,16,17)/t10-,11+
InChIKeyLXVXLEBCNVNKBY-PHIMTYICSA-N
XLogP1.20
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-(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]-(1H-benzimidazol-2-yl)methanone (CID 57391926) is [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(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]-(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]-(1H-benzimidazol-2-yl)methanone is CN1C[C@@H]2CN(C(=O)c3nc4ccccc4[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]-(1H-benzimidazol-2-yl)methanone?
The InChIKey is LXVXLEBCNVNKBY-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18N4O/c1-18-6-10-8-19(9-11(10)7-18)15(20)14-16-12-4-2-3-5-13(12)17-14/h2-5,10-11H,6-9H2,1H3,(H,16,17)/t10-,11+.
What are the key properties of [(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-benzimidazol-2-yl)methanone?
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-benzimidazol-2-yl)methanone has a molecular weight of 270.34 g/mol, XLogP of 1.20, 1 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]-(1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 57391926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).