[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride

C21H24Cl2N4O — CID 120656617

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
SMILESCc1nc2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccc2n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C21H22N4O.2ClH/c1-14-23-19-9-15(21(26)24-12-16-10-22-11-17(16)13-24)7-8-20(19)25(14)18-5-3-2-4-6-18;;/h2-9,16-17,22H,10-13H2,1H3;2*1H/t16-,17+;;
InChIKeyPMRMADLOJYKOLP-VWDRLOGHSA-N
MW419.36 g/mol
LogP3.47
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride (PubChem CID 120656617) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
PubChem CID120656617
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
SMILESCc1nc2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccc2n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C21H22N4O.2ClH/c1-14-23-19-9-15(21(26)24-12-16-10-22-11-17(16)13-24)7-8-20(19)25(14)18-5-3-2-4-6-18;;/h2-9,16-17,22H,10-13H2,1H3;2*1H/t16-,17+;;
InChIKeyPMRMADLOJYKOLP-VWDRLOGHSA-N
XLogP3.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride (CID 120656617) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride is Cc1nc2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccc2n1-c1ccccc1.Cl.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride?
The InChIKey is PMRMADLOJYKOLP-VWDRLOGHSA-N. The full InChI is InChI=1S/C21H22N4O.2ClH/c1-14-23-19-9-15(21(26)24-12-16-10-22-11-17(16)13-24)7-8-20(19)25(14)18-5-3-2-4-6-18;;/h2-9,16-17,22H,10-13H2,1H3;2*1H/t16-,17+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride has a molecular weight of 419.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 120656617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).