1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one

C22H41N3O — CID 58341304

IUPAC1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C(C(C)(C)C)C2C3CNCCC3NC2N1C(C)(C)C
InChIInChI=1S/C22H41N3O/c1-20(2,3)16-15-13-12-23-11-10-14(13)24-19(15)25(22(7,8)9)17(16)18(26)21(4,5)6/h13-17,19,23-24H,10-12H2,1-9H3
InChIKeyOAKZYHAJINJQIV-UHFFFAOYSA-N
MW363.59 g/mol
LogP3.27
Rot. Bonds1

About 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one

1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341304) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
PubChem CID58341304
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C(C(C)(C)C)C2C3CNCCC3NC2N1C(C)(C)C
InChIInChI=1S/C22H41N3O/c1-20(2,3)16-15-13-12-23-11-10-14(13)24-19(15)25(22(7,8)9)17(16)18(26)21(4,5)6/h13-17,19,23-24H,10-12H2,1-9H3
InChIKeyOAKZYHAJINJQIV-UHFFFAOYSA-N
XLogP3.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one (CID 58341304) is 1-(3,5-ditert-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-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1C(C(C)(C)C)C2C3CNCCC3NC2N1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is OAKZYHAJINJQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O/c1-20(2,3)16-15-13-12-23-11-10-14(13)24-19(15)25(22(7,8)9)17(16)18(26)21(4,5)6/h13-17,19,23-24H,10-12H2,1-9H3.
What are the key properties of 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 363.59 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).