2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione

C16H26N4O2 — CID 18958573

IUPAC2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione
SMILESO=C1CNC2CC=CCC2NCC(=O)NC2CCCCC2N1
InChIInChI=1S/C16H26N4O2/c21-15-9-17-11-5-1-2-6-12(11)18-10-16(22)20-14-8-4-3-7-13(14)19-15/h1-2,11-14,17-18H,3-10H2,(H,19,21)(H,20,22)
InChIKeyTVJSBHNHIPHAEW-UHFFFAOYSA-N
MW306.41 g/mol
LogP-0.19
Rot. Bonds

About 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione

2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione (PubChem CID 18958573) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione.

Molecular Properties

Compound Name2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione
PubChem CID18958573
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione
SMILESO=C1CNC2CC=CCC2NCC(=O)NC2CCCCC2N1
InChIInChI=1S/C16H26N4O2/c21-15-9-17-11-5-1-2-6-12(11)18-10-16(22)20-14-8-4-3-7-13(14)19-15/h1-2,11-14,17-18H,3-10H2,(H,19,21)(H,20,22)
InChIKeyTVJSBHNHIPHAEW-UHFFFAOYSA-N
XLogP-0.19
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione?
The IUPAC name of 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione (CID 18958573) is 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione.
What is the SMILES notation for 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione?
The canonical SMILES for 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione is O=C1CNC2CC=CCC2NCC(=O)NC2CCCCC2N1.
What is the InChIKey of 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione?
The InChIKey is TVJSBHNHIPHAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c21-15-9-17-11-5-1-2-6-12(11)18-10-16(22)20-14-8-4-3-7-13(14)19-15/h1-2,11-14,17-18H,3-10H2,(H,19,21)(H,20,22).
What are the key properties of 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione?
2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione has a molecular weight of 306.41 g/mol, XLogP of -0.19, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,12,15-tetrazatricyclo[14.4.0.06,11]icos-8-ene-3,14-dione is sourced from PubChem (CID 18958573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).