[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone

C20H24N4O — CID 110138488

IUPAC[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone
SMILESCc1nccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccncc4)C[C@H]23)n1
InChIInChI=1S/C20H24N4O/c1-14-22-10-7-18(23-14)11-16-3-2-4-17-12-24(13-19(16)17)20(25)15-5-8-21-9-6-15/h5-10,16-17,19H,2-4,11-13H2,1H3/t16-,17-,19-/m1/s1
InChIKeyQNTZMYRQKVADST-ZHALLVOQSA-N
MW336.44 g/mol
LogP2.91
Rot. Bonds3

About [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone

[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone (PubChem CID 110138488) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone
PubChem CID110138488
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone
SMILESCc1nccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccncc4)C[C@H]23)n1
InChIInChI=1S/C20H24N4O/c1-14-22-10-7-18(23-14)11-16-3-2-4-17-12-24(13-19(16)17)20(25)15-5-8-21-9-6-15/h5-10,16-17,19H,2-4,11-13H2,1H3/t16-,17-,19-/m1/s1
InChIKeyQNTZMYRQKVADST-ZHALLVOQSA-N
XLogP2.91
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone (CID 110138488) is [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone is Cc1nccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccncc4)C[C@H]23)n1.
What is the InChIKey of [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is QNTZMYRQKVADST-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14-22-10-7-18(23-14)11-16-3-2-4-17-12-24(13-19(16)17)20(25)15-5-8-21-9-6-15/h5-10,16-17,19H,2-4,11-13H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone?
[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 336.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110138488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).