3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C21H36N2O3 — CID 660515

IUPAC3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCCC(=O)N1CC2(C)CN(C(=O)CCCCC)CC(C)(C1)C2=O
InChIInChI=1S/C21H36N2O3/c1-5-7-9-11-17(24)22-13-20(3)15-23(18(25)12-10-8-6-2)16-21(4,14-22)19(20)26/h5-16H2,1-4H3
InChIKeyOOTYCKUCDSBCGL-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.41
Rot. Bonds8

About 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 660515) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID660515
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCCC(=O)N1CC2(C)CN(C(=O)CCCCC)CC(C)(C1)C2=O
InChIInChI=1S/C21H36N2O3/c1-5-7-9-11-17(24)22-13-20(3)15-23(18(25)12-10-8-6-2)16-21(4,14-22)19(20)26/h5-16H2,1-4H3
InChIKeyOOTYCKUCDSBCGL-UHFFFAOYSA-N
XLogP3.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-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 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 660515) is 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCCCCC(=O)N1CC2(C)CN(C(=O)CCCCC)CC(C)(C1)C2=O.
What is the InChIKey of 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is OOTYCKUCDSBCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-5-7-9-11-17(24)22-13-20(3)15-23(18(25)12-10-8-6-2)16-21(4,14-22)19(20)26/h5-16H2,1-4H3.
What are the key properties of 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 364.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-di(hexanoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 660515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).