1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone

C10H12N4O4 — CID 70077238

IUPAC1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone
SMILESO=C1CN2C(=O)C3CNC(=O)CN3C(=O)C2CN1
InChIInChI=1S/C10H12N4O4/c15-7-3-13-5(1-11-7)9(17)14-4-8(16)12-2-6(14)10(13)18/h5-6H,1-4H2,(H,11,15)(H,12,16)
InChIKeyDMZUOPOMCQLVRC-UHFFFAOYSA-N
MW252.23 g/mol
LogP-3.35
Rot. Bonds

About 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone

1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone (PubChem CID 70077238) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone.

Molecular Properties

Compound Name1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone
PubChem CID70077238
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone
SMILESO=C1CN2C(=O)C3CNC(=O)CN3C(=O)C2CN1
InChIInChI=1S/C10H12N4O4/c15-7-3-13-5(1-11-7)9(17)14-4-8(16)12-2-6(14)10(13)18/h5-6H,1-4H2,(H,11,15)(H,12,16)
InChIKeyDMZUOPOMCQLVRC-UHFFFAOYSA-N
XLogP-3.35
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-3.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone?
The IUPAC name of 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone (CID 70077238) is 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone.
What is the SMILES notation for 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone?
The canonical SMILES for 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone is O=C1CN2C(=O)C3CNC(=O)CN3C(=O)C2CN1.
What is the InChIKey of 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone?
The InChIKey is DMZUOPOMCQLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c15-7-3-13-5(1-11-7)9(17)14-4-8(16)12-2-6(14)10(13)18/h5-6H,1-4H2,(H,11,15)(H,12,16).
What are the key properties of 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone?
1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone has a molecular weight of 252.23 g/mol, XLogP of -3.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8,12-tetrazatricyclo[8.4.0.03,8]tetradecane-2,6,9,13-tetrone is sourced from PubChem (CID 70077238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).