3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile

C16H16N6O — CID 58394608

IUPAC3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C16H16N6O/c17-5-1-14(23)21-7-3-11(4-8-21)22-10-20-13-9-19-16-12(15(13)22)2-6-18-16/h2,6,9-11H,1,3-4,7-8H2,(H,18,19)
InChIKeyANCAFXHQQGVIIU-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.99
Rot. Bonds2

About 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile

3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (PubChem CID 58394608) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
PubChem CID58394608
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C16H16N6O/c17-5-1-14(23)21-7-3-11(4-8-21)22-10-20-13-9-19-16-12(15(13)22)2-6-18-16/h2,6,9-11H,1,3-4,7-8H2,(H,18,19)
InChIKeyANCAFXHQQGVIIU-UHFFFAOYSA-N
XLogP1.99
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (CID 58394608) is 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The InChIKey is ANCAFXHQQGVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c17-5-1-14(23)21-7-3-11(4-8-21)22-10-20-13-9-19-16-12(15(13)22)2-6-18-16/h2,6,9-11H,1,3-4,7-8H2,(H,18,19).
What are the key properties of 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile has a molecular weight of 308.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 58394608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).