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

C14H21Cl2N3O — CID 120656572

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
SMILESCc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(C)n1.Cl.Cl
InChIInChI=1S/C14H19N3O.2ClH/c1-9-3-4-13(10(2)16-9)14(18)17-7-11-5-15-6-12(11)8-17;;/h3-4,11-12,15H,5-8H2,1-2H3;2*1H/t11-,12+;;
InChIKeyOYPYPAOGZUYQBG-FYPKGCJUSA-N
MW318.25 g/mol
LogP1.83
Rot. Bonds1

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

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride (PubChem CID 120656572) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
PubChem CID120656572
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
SMILESCc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(C)n1.Cl.Cl
InChIInChI=1S/C14H19N3O.2ClH/c1-9-3-4-13(10(2)16-9)14(18)17-7-11-5-15-6-12(11)8-17;;/h3-4,11-12,15H,5-8H2,1-2H3;2*1H/t11-,12+;;
InChIKeyOYPYPAOGZUYQBG-FYPKGCJUSA-N
XLogP1.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2,6-dimethylpiperazin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 63909603
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98537065
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80677896
(4-aminopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 62829888
(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80661867
(2,6-dimethyl-3-pyridinyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466183
(2,6-dimethyl-3-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61060522
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
CID 120659553
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride (CID 120656572) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride is Cc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c(C)n1.Cl.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is OYPYPAOGZUYQBG-FYPKGCJUSA-N. The full InChI is InChI=1S/C14H19N3O.2ClH/c1-9-3-4-13(10(2)16-9)14(18)17-7-11-5-15-6-12(11)8-17;;/h3-4,11-12,15H,5-8H2,1-2H3;2*1H/t11-,12+;;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride has a molecular weight of 318.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120656572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).