2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one

C19H35NO — CID 70631187

IUPAC2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCCC(CCCCC)CC1C(=O)C2CCN1CC2
InChIInChI=1S/C19H35NO/c1-3-5-7-9-16(10-8-6-4-2)15-18-19(21)17-11-13-20(18)14-12-17/h16-18H,3-15H2,1-2H3
InChIKeyFNAGUVJPGFBFBF-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.82
Rot. Bonds10

About 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one

2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 70631187) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID70631187
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCCC(CCCCC)CC1C(=O)C2CCN1CC2
InChIInChI=1S/C19H35NO/c1-3-5-7-9-16(10-8-6-4-2)15-18-19(21)17-11-13-20(18)14-12-17/h16-18H,3-15H2,1-2H3
InChIKeyFNAGUVJPGFBFBF-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one (CID 70631187) is 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one is CCCCCC(CCCCC)CC1C(=O)C2CCN1CC2.
What is the InChIKey of 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is FNAGUVJPGFBFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-3-5-7-9-16(10-8-6-4-2)15-18-19(21)17-11-13-20(18)14-12-17/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 293.50 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 70631187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).