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

C13H17N3O — CID 43594569

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C13H17N3O/c1-9-3-2-4-11(15-9)13(17)16-6-5-10-7-14-8-12(10)16/h2-4,10,12,14H,5-8H2,1H3/t10-,12+/m0/s1
InChIKeyNGQYGSKRWPIVTF-CMPLNLGQSA-N
MW231.30 g/mol
LogP0.82
Rot. Bonds1

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 43594569) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID43594569
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CC[C@H]3CNC[C@H]32)n1
InChIInChI=1S/C13H17N3O/c1-9-3-2-4-11(15-9)13(17)16-6-5-10-7-14-8-12(10)16/h2-4,10,12,14H,5-8H2,1H3/t10-,12+/m0/s1
InChIKeyNGQYGSKRWPIVTF-CMPLNLGQSA-N
XLogP0.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.82
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]-(6-methyl-2-pyridinyl)methanone 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]-(1-methylpyrazol-3-yl)methanone
CID 103120579
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-naphthalen-1-ylmethanone
CID 43594720
(3aS,6aS)-1-(6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 61142838
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazin-2-one
CID 43594544
2-methyl-1-(6-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 79363782
[(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]-(2,6-dimethylquinolin-4-yl)methanone
CID 70768563
[(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
1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
CID 110124495
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211

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]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone (CID 43594569) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is NGQYGSKRWPIVTF-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-3-2-4-11(15-9)13(17)16-6-5-10-7-14-8-12(10)16/h2-4,10,12,14H,5-8H2,1H3/t10-,12+/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]-(6-methyl-2-pyridinyl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 231.30 g/mol, XLogP of 0.82, 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]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 43594569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).