1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone

C14H21NO — CID 71874006

IUPAC1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone
SMILESO=C(C1CCCC1)N1CC2CC=CCC2C1
InChIInChI=1S/C14H21NO/c16-14(11-5-1-2-6-11)15-9-12-7-3-4-8-13(12)10-15/h3-4,11-13H,1-2,5-10H2
InChIKeyQZMUKQBDNHSLRM-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.60
Rot. Bonds1

About 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone

1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone (PubChem CID 71874006) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone
PubChem CID71874006
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone
SMILESO=C(C1CCCC1)N1CC2CC=CCC2C1
InChIInChI=1S/C14H21NO/c16-14(11-5-1-2-6-11)15-9-12-7-3-4-8-13(12)10-15/h3-4,11-13H,1-2,5-10H2
InChIKeyQZMUKQBDNHSLRM-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone?
The IUPAC name of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone (CID 71874006) is 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone is O=C(C1CCCC1)N1CC2CC=CCC2C1.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone?
The InChIKey is QZMUKQBDNHSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c16-14(11-5-1-2-6-11)15-9-12-7-3-4-8-13(12)10-15/h3-4,11-13H,1-2,5-10H2.
What are the key properties of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone?
1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone has a molecular weight of 219.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydroisoindol-2-yl(cyclopentyl)methanone is sourced from PubChem (CID 71874006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).