3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile

C18H28N6O2 — CID 10689892

IUPAC3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile
SMILESN#CCCN1CCCN2CCN(CCCN(CCC#N)CC1)C(=O)C2=O
InChIInChI=1S/C18H28N6O2/c19-5-1-7-21-9-3-11-23-15-16-24(18(26)17(23)25)12-4-10-22(14-13-21)8-2-6-20/h1-4,7-16H2
InChIKeySDLILLSTGGQGNH-UHFFFAOYSA-N
MW360.46 g/mol
LogP-0.12
Rot. Bonds4

About 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile

3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile (PubChem CID 10689892) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile
PubChem CID10689892
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile
SMILESN#CCCN1CCCN2CCN(CCCN(CCC#N)CC1)C(=O)C2=O
InChIInChI=1S/C18H28N6O2/c19-5-1-7-21-9-3-11-23-15-16-24(18(26)17(23)25)12-4-10-22(14-13-21)8-2-6-20/h1-4,7-16H2
InChIKeySDLILLSTGGQGNH-UHFFFAOYSA-N
XLogP-0.12
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1,4-bisacetamide, N,N'-bis(tert-butyl)-N,N'-bis(2-cyanoethyl)-
CID 622133
3-(11,12-Dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile
CID 10588753
2-[4-[2-(Diethylamino)acetyl]piperazin-1-yl]propanenitrile
CID 75503220
3-[4-(2-Cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4597913
4,7-Dipropyl-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione
CID 10519035
3-[7-(2-Cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile
CID 10664321
3-(13,14-Dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile
CID 10686180
5,8-Dipropyl-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione
CID 10712077
3-[4-(2-Isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
CID 58974109
3-[4-(2-Cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile
CID 59557663
N-[2-(dimethylamino)ethyl]-2-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-N-propylacetamide
CID 130390843
3-[4-(2-Aminoacetyl)piperazin-1-yl]propanenitrile
CID 4740708

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile?
The IUPAC name of 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile (CID 10689892) is 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile.
What is the SMILES notation for 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile?
The canonical SMILES for 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile is N#CCCN1CCCN2CCN(CCCN(CCC#N)CC1)C(=O)C2=O.
What is the InChIKey of 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile?
The InChIKey is SDLILLSTGGQGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c19-5-1-7-21-9-3-11-23-15-16-24(18(26)17(23)25)12-4-10-22(14-13-21)8-2-6-20/h1-4,7-16H2.
What are the key properties of 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile?
3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile has a molecular weight of 360.46 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile is sourced from PubChem (CID 10689892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).