[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride

C23H26Cl2N4O — CID 171686809

IUPAC[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
SMILESCN1C[C@H]2CN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H24N4O.2ClH/c1-25-13-19-14-27(15-21(19)22(25)17-5-3-2-4-6-17)23(28)18-7-9-20(10-8-18)26-12-11-24-16-26;;/h2-12,16,19,21-22H,13-15H2,1H3;2*1H/t19-,21+,22-;;/m0../s1
InChIKeyVUXCBQSCBKGGOS-FRJQNZBKSA-N
MW445.39 g/mol
LogP4.09
Rot. Bonds3

About [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride

[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride (PubChem CID 171686809) has the molecular formula C23H26Cl2N4O and a molecular weight of 445.39 g/mol. Its IUPAC name is [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
PubChem CID171686809
Molecular FormulaC23H26Cl2N4O
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
SMILESCN1C[C@H]2CN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H24N4O.2ClH/c1-25-13-19-14-27(15-21(19)22(25)17-5-3-2-4-6-17)23(28)18-7-9-20(10-8-18)26-12-11-24-16-26;;/h2-12,16,19,21-22H,13-15H2,1H3;2*1H/t19-,21+,22-;;/m0../s1
InChIKeyVUXCBQSCBKGGOS-FRJQNZBKSA-N
XLogP4.09
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72696904
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 171707120
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
(4-imidazol-1-ylphenyl)-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 70777670
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(azepan-1-yl)butane-1,4-dione;hydrochloride
CID 171707716
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 171707759
(4-imidazol-1-ylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119490395
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
CID 171710007
N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide
CID 97407807

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride?
The IUPAC name of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride (CID 171686809) is [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride?
The canonical SMILES for [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride is CN1C[C@H]2CN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride?
The InChIKey is VUXCBQSCBKGGOS-FRJQNZBKSA-N. The full InChI is InChI=1S/C23H24N4O.2ClH/c1-25-13-19-14-27(15-21(19)22(25)17-5-3-2-4-6-17)23(28)18-7-9-20(10-8-18)26-12-11-24-16-26;;/h2-12,16,19,21-22H,13-15H2,1H3;2*1H/t19-,21+,22-;;/m0../s1.
What are the key properties of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride?
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride has a molecular weight of 445.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride is sourced from PubChem (CID 171686809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).