11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

C14H21N5O2 — CID 73111332

IUPAC11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCCN(CC)CCN1C(=O)C2Cc3nc[nH]c3CN2C1=O
InChIInChI=1S/C14H21N5O2/c1-3-17(4-2)5-6-18-13(20)12-7-10-11(16-9-15-10)8-19(12)14(18)21/h9,12H,3-8H2,1-2H3,(H,15,16)
InChIKeyGWNFSVNJXVAUPK-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.44
Rot. Bonds5

About 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (PubChem CID 73111332) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.

Molecular Properties

Compound Name11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
PubChem CID73111332
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCCN(CC)CCN1C(=O)C2Cc3nc[nH]c3CN2C1=O
InChIInChI=1S/C14H21N5O2/c1-3-17(4-2)5-6-18-13(20)12-7-10-11(16-9-15-10)8-19(12)14(18)21/h9,12H,3-8H2,1-2H3,(H,15,16)
InChIKeyGWNFSVNJXVAUPK-UHFFFAOYSA-N
XLogP0.44
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The IUPAC name of 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (CID 73111332) is 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.
What is the SMILES notation for 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The canonical SMILES for 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is CCN(CC)CCN1C(=O)C2Cc3nc[nH]c3CN2C1=O.
What is the InChIKey of 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The InChIKey is GWNFSVNJXVAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-17(4-2)5-6-18-13(20)12-7-10-11(16-9-15-10)8-19(12)14(18)21/h9,12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione has a molecular weight of 291.36 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is sourced from PubChem (CID 73111332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).