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

C15H25NO — CID 127419084

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)N2CC3CCCCC3C2)CCCC1
InChIInChI=1S/C15H25NO/c1-15(8-4-5-9-15)14(17)16-10-12-6-2-3-7-13(12)11-16/h12-13H,2-11H2,1H3
InChIKeyYJZHMQPVXKLNKK-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.22
Rot. Bonds1

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

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone (PubChem CID 127419084) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone
PubChem CID127419084
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)N2CC3CCCCC3C2)CCCC1
InChIInChI=1S/C15H25NO/c1-15(8-4-5-9-15)14(17)16-10-12-6-2-3-7-13(12)11-16/h12-13H,2-11H2,1H3
InChIKeyYJZHMQPVXKLNKK-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone (CID 127419084) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone is CC1(C(=O)N2CC3CCCCC3C2)CCCC1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone?
The InChIKey is YJZHMQPVXKLNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-15(8-4-5-9-15)14(17)16-10-12-6-2-3-7-13(12)11-16/h12-13H,2-11H2,1H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone has a molecular weight of 235.37 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone is sourced from PubChem (CID 127419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).