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

C15H26N2O — CID 119945501

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone
SMILESCC1(C(=O)N2CC3CCCCC3C2)CCCNC1
InChIInChI=1S/C15H26N2O/c1-15(7-4-8-16-11-15)14(18)17-9-12-5-2-3-6-13(12)10-17/h12-13,16H,2-11H2,1H3
InChIKeyWIFYAUDLANKVGT-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.02
Rot. Bonds1

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

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone (PubChem CID 119945501) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone
PubChem CID119945501
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone
SMILESCC1(C(=O)N2CC3CCCCC3C2)CCCNC1
InChIInChI=1S/C15H26N2O/c1-15(7-4-8-16-11-15)14(18)17-9-12-5-2-3-6-13(12)10-17/h12-13,16H,2-11H2,1H3
InChIKeyWIFYAUDLANKVGT-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone (CID 119945501) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone is CC1(C(=O)N2CC3CCCCC3C2)CCCNC1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone?
The InChIKey is WIFYAUDLANKVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-15(7-4-8-16-11-15)14(18)17-9-12-5-2-3-6-13(12)10-17/h12-13,16H,2-11H2,1H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone has a molecular weight of 250.39 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone is sourced from PubChem (CID 119945501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).