1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one

C18H33N3O — CID 58341273

IUPAC1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC2C3CNCCC3NC2N1C(C)(C)C
InChIInChI=1S/C18H33N3O/c1-17(2,3)15(22)14-9-11-12-10-19-8-7-13(12)20-16(11)21(14)18(4,5)6/h11-14,16,19-20H,7-10H2,1-6H3
InChIKeyDDJXSMGCMFYUNI-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.00
Rot. Bonds1

About 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one

1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341273) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
PubChem CID58341273
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC2C3CNCCC3NC2N1C(C)(C)C
InChIInChI=1S/C18H33N3O/c1-17(2,3)15(22)14-9-11-12-10-19-8-7-13(12)20-16(11)21(14)18(4,5)6/h11-14,16,19-20H,7-10H2,1-6H3
InChIKeyDDJXSMGCMFYUNI-UHFFFAOYSA-N
XLogP2.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one (CID 58341273) is 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CC2C3CNCCC3NC2N1C(C)(C)C.
What is the InChIKey of 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is DDJXSMGCMFYUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-17(2,3)15(22)14-9-11-12-10-19-8-7-13(12)20-16(11)21(14)18(4,5)6/h11-14,16,19-20H,7-10H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 307.48 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).