11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C14H17N5O2 — CID 59507237

IUPAC11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCCN(CC)CCN1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C14H17N5O2/c1-3-18(4-2)5-6-19-13(20)10-7-15-12-9(8-16-17-12)11(10)14(19)21/h7-8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyIYSFWCFAGUYYEU-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.90
Rot. Bonds5

About 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507237) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507237
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCCN(CC)CCN1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C14H17N5O2/c1-3-18(4-2)5-6-19-13(20)10-7-15-12-9(8-16-17-12)11(10)14(19)21/h7-8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyIYSFWCFAGUYYEU-UHFFFAOYSA-N
XLogP0.90
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507237) is 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is CCN(CC)CCN1C(=O)c2cnc3[nH]ncc3c2C1=O.
What is the InChIKey of 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is IYSFWCFAGUYYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-3-18(4-2)5-6-19-13(20)10-7-15-12-9(8-16-17-12)11(10)14(19)21/h7-8H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 287.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).