1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one

C18H24N2O — CID 175654870

IUPAC1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1C[C@H]2CCC[C@H](Cc3ccccn3)[C@H]2C1
InChIInChI=1S/C18H24N2O/c1-13(2)18(21)20-11-15-7-5-6-14(17(15)12-20)10-16-8-3-4-9-19-16/h3-4,8-9,14-15,17H,1,5-7,10-12H2,2H3/t14-,15-,17-/m1/s1
InChIKeyRZBGHVKMKKXYNY-BFYDXBDKSA-N
MW284.40 g/mol
LogP3.07
Rot. Bonds3

About 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one

1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one (PubChem CID 175654870) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one
PubChem CID175654870
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1C[C@H]2CCC[C@H](Cc3ccccn3)[C@H]2C1
InChIInChI=1S/C18H24N2O/c1-13(2)18(21)20-11-15-7-5-6-14(17(15)12-20)10-16-8-3-4-9-19-16/h3-4,8-9,14-15,17H,1,5-7,10-12H2,2H3/t14-,15-,17-/m1/s1
InChIKeyRZBGHVKMKKXYNY-BFYDXBDKSA-N
XLogP3.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
CID 97458255
cis-(1R,2S)-2-(pyridin-2-ylmethyl)cyclopentan-1-amine
CID 96630031
1-[(2R)-2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95842154
[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 110098621
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92620963
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
2-hydroxy-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 95841867
1-ethyl-3-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110540631

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one (CID 175654870) is 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1C[C@H]2CCC[C@H](Cc3ccccn3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one?
The InChIKey is RZBGHVKMKKXYNY-BFYDXBDKSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13(2)18(21)20-11-15-7-5-6-14(17(15)12-20)10-16-8-3-4-9-19-16/h3-4,8-9,14-15,17H,1,5-7,10-12H2,2H3/t14-,15-,17-/m1/s1.
What are the key properties of 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one?
1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one has a molecular weight of 284.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 175654870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).