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

C18H21N3O — CID 70768563

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
SMILESCc1ccc2nc(C)cc(C(=O)N3CC[C@H]4CNC[C@H]43)c2c1
InChIInChI=1S/C18H21N3O/c1-11-3-4-16-14(7-11)15(8-12(2)20-16)18(22)21-6-5-13-9-19-10-17(13)21/h3-4,7-8,13,17,19H,5-6,9-10H2,1-2H3/t13-,17+/m0/s1
InChIKeyMZNRFVONTJFSCX-SUMWQHHRSA-N
MW295.39 g/mol
LogP2.29
Rot. Bonds1

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone (PubChem CID 70768563) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
PubChem CID70768563
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
SMILESCc1ccc2nc(C)cc(C(=O)N3CC[C@H]4CNC[C@H]43)c2c1
InChIInChI=1S/C18H21N3O/c1-11-3-4-16-14(7-11)15(8-12(2)20-16)18(22)21-6-5-13-9-19-10-17(13)21/h3-4,7-8,13,17,19H,5-6,9-10H2,1-2H3/t13-,17+/m0/s1
InChIKeyMZNRFVONTJFSCX-SUMWQHHRSA-N
XLogP2.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.29
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]-(2,6-dimethylquinolin-4-yl)methanone with MolForge

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Related Compounds

[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 133120312
[(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-(2-methylquinolin-4-yl)phenyl]methanone;dihydrochloride
CID 154903602
(2,6-dimethylquinolin-4-yl)-[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 154758772
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 133124655
[(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]-naphthalen-1-ylmethanone
CID 43594720
[(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
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 133126161
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-difluorophenyl)methanone
CID 43594616
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594

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]-(2,6-dimethylquinolin-4-yl)methanone?
The IUPAC name of [(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) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone is Cc1ccc2nc(C)cc(C(=O)N3CC[C@H]4CNC[C@H]43)c2c1.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone?
The InChIKey is MZNRFVONTJFSCX-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H21N3O/c1-11-3-4-16-14(7-11)15(8-12(2)20-16)18(22)21-6-5-13-9-19-10-17(13)21/h3-4,7-8,13,17,19H,5-6,9-10H2,1-2H3/t13-,17+/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]-(2,6-dimethylquinolin-4-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6-dimethylquinolin-4-yl)methanone has a molecular weight of 295.39 g/mol, XLogP of 2.29, 1 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]-(2,6-dimethylquinolin-4-yl)methanone is sourced from PubChem (CID 70768563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).