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

C23H25Cl2N3O — CID 154903602

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride
SMILESCc1cc(-c2cccc(C(=O)N3CC[C@H]4CNC[C@H]43)c2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C23H23N3O.2ClH/c1-15-11-20(19-7-2-3-8-21(19)25-15)16-5-4-6-17(12-16)23(27)26-10-9-18-13-24-14-22(18)26;;/h2-8,11-12,18,22,24H,9-10,13-14H2,1H3;2*1H/t18-,22+;;/m0../s1
InChIKeyXJWFZABRDGGLCE-ATVRCVQASA-N
MW430.38 g/mol
LogP4.49
Rot. Bonds2

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride (PubChem CID 154903602) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride
PubChem CID154903602
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride
SMILESCc1cc(-c2cccc(C(=O)N3CC[C@H]4CNC[C@H]43)c2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C23H23N3O.2ClH/c1-15-11-20(19-7-2-3-8-21(19)25-15)16-5-4-6-17(12-16)23(27)26-10-9-18-13-24-14-22(18)26;;/h2-8,11-12,18,22,24H,9-10,13-14H2,1H3;2*1H/t18-,22+;;/m0../s1
InChIKeyXJWFZABRDGGLCE-ATVRCVQASA-N
XLogP4.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 70768563
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(2,3-dimethylphenyl)naphthalen-2-yl]methanone;hydrochloride
CID 172912803
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(2-methylquinolin-4-yl)benzamide;dihydrochloride
CID 154903592
2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one
CID 78084845
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43594569
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3,6-trimethylquinolin-4-yl)methanone;dihydrochloride
CID 154899877
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 66128842
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-3-yl)methanone
CID 104978989
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
CID 102679149

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride (CID 154903602) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride is Cc1cc(-c2cccc(C(=O)N3CC[C@H]4CNC[C@H]43)c2)c2ccccc2n1.Cl.Cl.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride?
The InChIKey is XJWFZABRDGGLCE-ATVRCVQASA-N. The full InChI is InChI=1S/C23H23N3O.2ClH/c1-15-11-20(19-7-2-3-8-21(19)25-15)16-5-4-6-17(12-16)23(27)26-10-9-18-13-24-14-22(18)26;;/h2-8,11-12,18,22,24H,9-10,13-14H2,1H3;2*1H/t18-,22+;;/m0../s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[3-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 154903602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).