4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one

C15H18N2O — CID 91420252

IUPAC4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one
SMILESC=C1CCCC2C(=O)N(Cc3ccncc3)CC12
InChIInChI=1S/C15H18N2O/c1-11-3-2-4-13-14(11)10-17(15(13)18)9-12-5-7-16-8-6-12/h5-8,13-14H,1-4,9-10H2
InChIKeyAXPKHBLHKSHOAN-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.40
Rot. Bonds2

About 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one

4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one (PubChem CID 91420252) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one
PubChem CID91420252
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one
SMILESC=C1CCCC2C(=O)N(Cc3ccncc3)CC12
InChIInChI=1S/C15H18N2O/c1-11-3-2-4-13-14(11)10-17(15(13)18)9-12-5-7-16-8-6-12/h5-8,13-14H,1-4,9-10H2
InChIKeyAXPKHBLHKSHOAN-UHFFFAOYSA-N
XLogP2.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.40
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

2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
CID 139227598
(3S)-3-amino-1-(pyridin-4-ylmethyl)piperidine-2,6-dione
CID 39221150
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
1-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]pyrrolidin-2-one
CID 125002978
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124795494
(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11874278
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one
CID 117002311
5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one
CID 20590048

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one?
The IUPAC name of 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one (CID 91420252) is 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one is C=C1CCCC2C(=O)N(Cc3ccncc3)CC12.
What is the InChIKey of 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one?
The InChIKey is AXPKHBLHKSHOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-3-2-4-13-14(11)10-17(15(13)18)9-12-5-7-16-8-6-12/h5-8,13-14H,1-4,9-10H2.
What are the key properties of 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one?
4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one has a molecular weight of 242.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 91420252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).