1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C14H22N2O — CID 106313762

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCCN(C(=O)C2NCC3CCCC32)C1
InChIInChI=1S/C14H22N2O/c1-10-4-3-7-16(9-10)14(17)13-12-6-2-5-11(12)8-15-13/h4,11-13,15H,2-3,5-9H2,1H3
InChIKeyLTXNTJQWKFQKKS-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.55
Rot. Bonds1

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 106313762) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID106313762
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCCN(C(=O)C2NCC3CCCC32)C1
InChIInChI=1S/C14H22N2O/c1-10-4-3-7-16(9-10)14(17)13-12-6-2-5-11(12)8-15-13/h4,11-13,15H,2-3,5-9H2,1H3
InChIKeyLTXNTJQWKFQKKS-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 106313762) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCCN(C(=O)C2NCC3CCCC32)C1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is LTXNTJQWKFQKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10-4-3-7-16(9-10)14(17)13-12-6-2-5-11(12)8-15-13/h4,11-13,15H,2-3,5-9H2,1H3.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 234.34 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 106313762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).