[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone

C14H16N2O — CID 56864691

IUPAC[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C14H16N2O/c17-14(11-5-7-15-8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-2,5-8,12-13H,3-4,9-10H2/t12-,13+
InChIKeyFIIULBQPRHNAFY-BETUJISGSA-N
MW228.30 g/mol
LogP2.12
Rot. Bonds1

About [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone (PubChem CID 56864691) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
PubChem CID56864691
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C14H16N2O/c17-14(11-5-7-15-8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-2,5-8,12-13H,3-4,9-10H2/t12-,13+
InChIKeyFIIULBQPRHNAFY-BETUJISGSA-N
XLogP2.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
pyridin-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 131646904
[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97377099
3,8-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
CID 171922173
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
[(1R,5S)-6-(2-methylpropyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-pyridin-4-ylmethanone
CID 124825239
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
CID 122560459
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
2-methyl-N-[1-(pyridine-4-carbonyl)azetidin-3-yl]propanamide
CID 167327659
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 146080091

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone (CID 56864691) is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is FIIULBQPRHNAFY-BETUJISGSA-N. The full InChI is InChI=1S/C14H16N2O/c17-14(11-5-7-15-8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-2,5-8,12-13H,3-4,9-10H2/t12-,13+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone?
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 228.30 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 56864691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).