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

C15H25N5O2 — CID 10686180

IUPAC3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile
SMILESN#CCCN1CCCN2CCN(CCCNCC1)C(=O)C2=O
InChIInChI=1S/C15H25N5O2/c16-4-1-7-18-8-3-10-20-13-12-19(14(21)15(20)22)9-2-5-17-6-11-18/h17H,1-3,5-13H2
InChIKeyGRHQQHFIFMYBNB-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.74
Rot. Bonds2

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

3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile (PubChem CID 10686180) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile
PubChem CID10686180
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile
SMILESN#CCCN1CCCN2CCN(CCCNCC1)C(=O)C2=O
InChIInChI=1S/C15H25N5O2/c16-4-1-7-18-8-3-10-20-13-12-19(14(21)15(20)22)9-2-5-17-6-11-18/h17H,1-3,5-13H2
InChIKeyGRHQQHFIFMYBNB-UHFFFAOYSA-N
XLogP-0.74
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile with MolForge

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Related Compounds

Oxamide, N-methyl-N'-[2-(4-piperazinyl)ethyl]-
CID 567248
4-(3-Aminopropyl)piperazin-2-one
CID 16783913
N,N'-bis[3-(dimethylamino)propyl]oxamide
CID 3417591
N,N'-bis(3-aminopropyl)oxamide
CID 4552223
1,4,8,11-Tetraazacyclotetradecane-2,3-dione
CID 15377524
N-(2-cyanoethyl)-2-piperidin-1-ylacetamide
CID 45858287
2-[4-(2-cyanoethyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018327
1,4,7,10-Tetraazabicyclo[8.2.2]tetradecane-11,12-dione
CID 10799267
1,5,8,12-Tetrazabicyclo[10.2.2]hexadecane-13,14-dione
CID 11086312
3-[4-[2-(2,2,2-Trifluoroethylamino)acetyl]piperazin-1-yl]propanenitrile
CID 115347894
2-[3-(Dimethylamino)propylamino]-1-[4-[2-[3-(dimethylamino)propylamino]acetyl]piperazin-1-yl]ethanone
CID 265943
3-(11,12-Dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile
CID 10588753

Frequently Asked Questions

What is the IUPAC name of 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile?
The IUPAC name of 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile (CID 10686180) is 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile.
What is the SMILES notation for 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile?
The canonical SMILES for 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile is N#CCCN1CCCN2CCN(CCCNCC1)C(=O)C2=O.
What is the InChIKey of 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile?
The InChIKey is GRHQQHFIFMYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c16-4-1-7-18-8-3-10-20-13-12-19(14(21)15(20)22)9-2-5-17-6-11-18/h17H,1-3,5-13H2.
What are the key properties of 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile?
3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile has a molecular weight of 307.40 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl)propanenitrile is sourced from PubChem (CID 10686180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).