3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane

C21H41N3 — CID 58849867

IUPAC3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)(C)C1C2C3CCNCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C21H41N3/c1-19(2,3)16-15-13-10-11-22-12-14(13)23-18(15)24(21(7,8)9)17(16)20(4,5)6/h13-18,22-23H,10-12H2,1-9H3
InChIKeyFKKSNMWPIISROX-UHFFFAOYSA-N
MW335.58 g/mol
LogP3.70
Rot. Bonds

About 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane

3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane (PubChem CID 58849867) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane
PubChem CID58849867
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)(C)C1C2C3CCNCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C21H41N3/c1-19(2,3)16-15-13-10-11-22-12-14(13)23-18(15)24(21(7,8)9)17(16)20(4,5)6/h13-18,22-23H,10-12H2,1-9H3
InChIKeyFKKSNMWPIISROX-UHFFFAOYSA-N
XLogP3.70
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane (CID 58849867) is 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane is CC(C)(C)C1C2C3CCNCC3NC2N(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane?
The InChIKey is FKKSNMWPIISROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-19(2,3)16-15-13-10-11-22-12-14(13)23-18(15)24(21(7,8)9)17(16)20(4,5)6/h13-18,22-23H,10-12H2,1-9H3.
What are the key properties of 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane?
3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane has a molecular weight of 335.58 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tritert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 58849867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).