1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one

C21H39N3O — CID 58341301

IUPAC1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)C1C2C3NCCCC3NC2N(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C21H39N3O/c1-12(2)14-15-16-13(10-9-11-22-16)23-19(15)24(21(6,7)8)17(14)18(25)20(3,4)5/h12-17,19,22-23H,9-11H2,1-8H3
InChIKeyGXVIQKOHOPEIBT-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.02
Rot. Bonds2

About 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one

1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341301) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
PubChem CID58341301
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)C1C2C3NCCCC3NC2N(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C21H39N3O/c1-12(2)14-15-16-13(10-9-11-22-16)23-19(15)24(21(6,7)8)17(14)18(25)20(3,4)5/h12-17,19,22-23H,9-11H2,1-8H3
InChIKeyGXVIQKOHOPEIBT-UHFFFAOYSA-N
XLogP3.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.02
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-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one (CID 58341301) is 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one is CC(C)C1C2C3NCCCC3NC2N(C(C)(C)C)C1C(=O)C(C)(C)C.
What is the InChIKey of 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is GXVIQKOHOPEIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-12(2)14-15-16-13(10-9-11-22-16)23-19(15)24(21(6,7)8)17(14)18(25)20(3,4)5/h12-17,19,22-23H,9-11H2,1-8H3.
What are the key properties of 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one?
1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 349.56 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecan-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).