1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione

C20H32N2O3 — CID 21363566

IUPAC1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C20H32N2O3/c1-4-20(2,3)17(23)19(25)22-15-11-8-12-16(22)18(24)21(13-15)14-9-6-5-7-10-14/h14-16H,4-13H2,1-3H3
InChIKeyVRZKMOFCJXVQSG-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione

1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione (PubChem CID 21363566) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione
PubChem CID21363566
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C20H32N2O3/c1-4-20(2,3)17(23)19(25)22-15-11-8-12-16(22)18(24)21(13-15)14-9-6-5-7-10-14/h14-16H,4-13H2,1-3H3
InChIKeyVRZKMOFCJXVQSG-UHFFFAOYSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione (CID 21363566) is 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione?
The InChIKey is VRZKMOFCJXVQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-20(2,3)17(23)19(25)22-15-11-8-12-16(22)18(24)21(13-15)14-9-6-5-7-10-14/h14-16H,4-13H2,1-3H3.
What are the key properties of 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione?
1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione has a molecular weight of 348.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 21363566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).