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

C24H31Cl2N5O2 — CID 171325473

IUPAC[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
SMILESCOCCNc1nc2cc(C(=O)N3C[C@@H]4CNC[C@@H]4[C@@H]3c3ccccc3)ccc2n1C.Cl.Cl
InChIInChI=1S/C24H29N5O2.2ClH/c1-28-21-9-8-17(12-20(21)27-24(28)26-10-11-31-2)23(30)29-15-18-13-25-14-19(18)22(29)16-6-4-3-5-7-16;;/h3-9,12,18-19,22,25H,10-11,13-15H2,1-2H3,(H,26,27);2*1H/t18-,19-,22-;;/m0../s1
InChIKeyLTAIHCGYQYQTAW-UHKUWVFFSA-N
MW492.45 g/mol
LogP3.51
Rot. Bonds6

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

[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride (PubChem CID 171325473) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
PubChem CID171325473
Molecular FormulaC24H31Cl2N5O2
Molecular Weight492.45 g/mol
Exact Mass491.19
IUPAC Name[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
SMILESCOCCNc1nc2cc(C(=O)N3C[C@@H]4CNC[C@@H]4[C@@H]3c3ccccc3)ccc2n1C.Cl.Cl
InChIInChI=1S/C24H29N5O2.2ClH/c1-28-21-9-8-17(12-20(21)27-24(28)26-10-11-31-2)23(30)29-15-18-13-25-14-19(18)22(29)16-6-4-3-5-7-16;;/h3-9,12,18-19,22,25H,10-11,13-15H2,1-2H3,(H,26,27);2*1H/t18-,19-,22-;;/m0../s1
InChIKeyLTAIHCGYQYQTAW-UHKUWVFFSA-N
XLogP3.51
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 157011891
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone;hydrochloride
CID 171711441
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 138382009
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 171325216
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide
CID 157017813
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171712084
[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-aminopyrimidin-5-yl)phenyl]methanone;dihydrochloride
CID 171339573
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713391
2-(2-methoxyethylamino)-1-methyl-N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]benzimidazole-5-carboxamide
CID 137339932
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171711394

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride (CID 171325473) is [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride is COCCNc1nc2cc(C(=O)N3C[C@@H]4CNC[C@@H]4[C@@H]3c3ccccc3)ccc2n1C.Cl.Cl.
What is the InChIKey of [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?
The InChIKey is LTAIHCGYQYQTAW-UHKUWVFFSA-N. The full InChI is InChI=1S/C24H29N5O2.2ClH/c1-28-21-9-8-17(12-20(21)27-24(28)26-10-11-31-2)23(30)29-15-18-13-25-14-19(18)22(29)16-6-4-3-5-7-16;;/h3-9,12,18-19,22,25H,10-11,13-15H2,1-2H3,(H,26,27);2*1H/t18-,19-,22-;;/m0../s1.
What are the key properties of [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride?
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride has a molecular weight of 492.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 171325473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).