1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone

C14H24N2O2 — CID 71924105

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone
SMILESCN1CCOC(C(=O)N2CC3CCCCC3C2)C1
InChIInChI=1S/C14H24N2O2/c1-15-6-7-18-13(10-15)14(17)16-8-11-4-2-3-5-12(11)9-16/h11-13H,2-10H2,1H3
InChIKeyLWXFDEWHKCWISR-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.97
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone (PubChem CID 71924105) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone
PubChem CID71924105
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone
SMILESCN1CCOC(C(=O)N2CC3CCCCC3C2)C1
InChIInChI=1S/C14H24N2O2/c1-15-6-7-18-13(10-15)14(17)16-8-11-4-2-3-5-12(11)9-16/h11-13H,2-10H2,1H3
InChIKeyLWXFDEWHKCWISR-UHFFFAOYSA-N
XLogP0.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone (CID 71924105) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone is CN1CCOC(C(=O)N2CC3CCCCC3C2)C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone?
The InChIKey is LWXFDEWHKCWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15-6-7-18-13(10-15)14(17)16-8-11-4-2-3-5-12(11)9-16/h11-13H,2-10H2,1H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone has a molecular weight of 252.36 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone is sourced from PubChem (CID 71924105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).