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

C14H20N2O2 — CID 113412127

IUPAC(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C14H20N2O2/c1-9-11(5-6-18-9)14(17)16-7-10-3-2-4-13(15)12(10)8-16/h5-6,10,12-13H,2-4,7-8,15H2,1H3
InChIKeySYKGASUHIYVEFW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.79
Rot. Bonds1

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

(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone (PubChem CID 113412127) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone
PubChem CID113412127
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C14H20N2O2/c1-9-11(5-6-18-9)14(17)16-7-10-3-2-4-13(15)12(10)8-16/h5-6,10,12-13H,2-4,7-8,15H2,1H3
InChIKeySYKGASUHIYVEFW-UHFFFAOYSA-N
XLogP1.79
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone?
The IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone (CID 113412127) is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone?
The canonical SMILES for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CC2CCCC(N)C2C1.
What is the InChIKey of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone?
The InChIKey is SYKGASUHIYVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-11(5-6-18-9)14(17)16-7-10-3-2-4-13(15)12(10)8-16/h5-6,10,12-13H,2-4,7-8,15H2,1H3.
What are the key properties of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone?
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 113412127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).