3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione

C13H23N5O2 — CID 16763410

IUPAC3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione
SMILESCCCN1CN2C(=O)NC3C2N(C1)C(=O)N3C(C)(C)C
InChIInChI=1S/C13H23N5O2/c1-5-6-15-7-16-10-9(14-11(16)19)18(13(2,3)4)12(20)17(10)8-15/h9-10H,5-8H2,1-4H3,(H,14,19)
InChIKeySNYYRSJQBBUGSN-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.84
Rot. Bonds2

About 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione

3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione (PubChem CID 16763410) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione.

Molecular Properties

Compound Name3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione
PubChem CID16763410
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione
SMILESCCCN1CN2C(=O)NC3C2N(C1)C(=O)N3C(C)(C)C
InChIInChI=1S/C13H23N5O2/c1-5-6-15-7-16-10-9(14-11(16)19)18(13(2,3)4)12(20)17(10)8-15/h9-10H,5-8H2,1-4H3,(H,14,19)
InChIKeySNYYRSJQBBUGSN-UHFFFAOYSA-N
XLogP0.84
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The IUPAC name of 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione (CID 16763410) is 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione.
What is the SMILES notation for 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The canonical SMILES for 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione is CCCN1CN2C(=O)NC3C2N(C1)C(=O)N3C(C)(C)C.
What is the InChIKey of 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The InChIKey is SNYYRSJQBBUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-6-15-7-16-10-9(14-11(16)19)18(13(2,3)4)12(20)17(10)8-15/h9-10H,5-8H2,1-4H3,(H,14,19).
What are the key properties of 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione has a molecular weight of 281.36 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-propyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione is sourced from PubChem (CID 16763410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).