[(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

C20H25Cl2N3O — CID 171325216

IUPAC[(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
SMILESCc1cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2ccccc2)cnc1C.Cl.Cl
InChIInChI=1S/C20H23N3O.2ClH/c1-13-8-16(10-22-14(13)2)20(24)23-12-17-9-21-11-18(17)19(23)15-6-4-3-5-7-15;;/h3-8,10,17-19,21H,9,11-12H2,1-2H3;2*1H/t17-,18-,19-;;/m0../s1
InChIKeyLPKPTGVFTNFACO-KXJNLPJSSA-N
MW394.35 g/mol
LogP3.57
Rot. Bonds2

About [(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

[(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 (PubChem CID 171325216) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 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]-(5,6-dimethyl-3-pyridinyl)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]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
PubChem CID171325216
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC Name[(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
SMILESCc1cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2ccccc2)cnc1C.Cl.Cl
InChIInChI=1S/C20H23N3O.2ClH/c1-13-8-16(10-22-14(13)2)20(24)23-12-17-9-21-11-18(17)19(23)15-6-4-3-5-7-15;;/h3-8,10,17-19,21H,9,11-12H2,1-2H3;2*1H/t17-,18-,19-;;/m0../s1
InChIKeyLPKPTGVFTNFACO-KXJNLPJSSA-N
XLogP3.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(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
[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride
CID 171686642
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-fluorophenyl)methanone;hydrochloride
CID 171708691
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,3-dimethylphenoxy)ethanone;hydrochloride
CID 171707692
[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 171324926
[(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
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
[(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
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propan-1-one;hydrochloride
CID 171712215
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-aminoethyl)-2-fluorophenyl]methanone;dihydrochloride
CID 171325887
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171706886

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]-(5,6-dimethyl-3-pyridinyl)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]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride (CID 171325216) is [(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.
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]-(5,6-dimethyl-3-pyridinyl)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]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride is Cc1cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@@H]2c2ccccc2)cnc1C.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]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is LPKPTGVFTNFACO-KXJNLPJSSA-N. The full InChI is InChI=1S/C20H23N3O.2ClH/c1-13-8-16(10-22-14(13)2)20(24)23-12-17-9-21-11-18(17)19(23)15-6-4-3-5-7-15;;/h3-8,10,17-19,21H,9,11-12H2,1-2H3;2*1H/t17-,18-,19-;;/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]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride?
[(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 has a molecular weight of 394.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 171325216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).