3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile

C16H24N6O2 — CID 10664321

IUPAC3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile
SMILESN#CCCN1CCN(CCC#N)CCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C16H24N6O2/c17-3-1-5-19-7-8-20(6-2-4-18)10-12-22-14-13-21(11-9-19)15(23)16(22)24/h1-2,5-14H2
InChIKeyQLZBLDOSSLKRFM-UHFFFAOYSA-N
MW332.41 g/mol
LogP-0.90
Rot. Bonds4

About 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile

3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile (PubChem CID 10664321) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile
PubChem CID10664321
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile
SMILESN#CCCN1CCN(CCC#N)CCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C16H24N6O2/c17-3-1-5-19-7-8-20(6-2-4-18)10-12-22-14-13-21(11-9-19)15(23)16(22)24/h1-2,5-14H2
InChIKeyQLZBLDOSSLKRFM-UHFFFAOYSA-N
XLogP-0.90
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile?
The IUPAC name of 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile (CID 10664321) is 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile.
What is the SMILES notation for 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile?
The canonical SMILES for 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile is N#CCCN1CCN(CCC#N)CCN2CCN(CC1)C(=O)C2=O.
What is the InChIKey of 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile?
The InChIKey is QLZBLDOSSLKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c17-3-1-5-19-7-8-20(6-2-4-18)10-12-22-14-13-21(11-9-19)15(23)16(22)24/h1-2,5-14H2.
What are the key properties of 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile?
3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile has a molecular weight of 332.41 g/mol, XLogP of -0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile is sourced from PubChem (CID 10664321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).