9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione

C20H21N5O2 — CID 139060362

IUPAC9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione
SMILESCCN1CN2C(=O)NC3(c4ccccc4)NC(=O)N(C1)C23c1ccccc1
InChIInChI=1S/C20H21N5O2/c1-2-23-13-24-17(26)21-19(15-9-5-3-6-10-15)20(24,16-11-7-4-8-12-16)25(14-23)18(27)22-19/h3-12H,2,13-14H2,1H3,(H,21,26)(H,22,27)
InChIKeyZMTQOBJEHKWIFI-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.99
Rot. Bonds3

About 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione

9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione (PubChem CID 139060362) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione.

Molecular Properties

Compound Name9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione
PubChem CID139060362
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione
SMILESCCN1CN2C(=O)NC3(c4ccccc4)NC(=O)N(C1)C23c1ccccc1
InChIInChI=1S/C20H21N5O2/c1-2-23-13-24-17(26)21-19(15-9-5-3-6-10-15)20(24,16-11-7-4-8-12-16)25(14-23)18(27)22-19/h3-12H,2,13-14H2,1H3,(H,21,26)(H,22,27)
InChIKeyZMTQOBJEHKWIFI-UHFFFAOYSA-N
XLogP1.99
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The IUPAC name of 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione (CID 139060362) is 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione.
What is the SMILES notation for 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The canonical SMILES for 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione is CCN1CN2C(=O)NC3(c4ccccc4)NC(=O)N(C1)C23c1ccccc1.
What is the InChIKey of 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
The InChIKey is ZMTQOBJEHKWIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-23-13-24-17(26)21-19(15-9-5-3-6-10-15)20(24,16-11-7-4-8-12-16)25(14-23)18(27)22-19/h3-12H,2,13-14H2,1H3,(H,21,26)(H,22,27).
What are the key properties of 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione?
9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione has a molecular weight of 363.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4,11-diphenyl-1,3,5,7,9-pentazatricyclo[5.3.1.04,11]undecane-2,6-dione is sourced from PubChem (CID 139060362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).