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

C17H20N6 — CID 58394966

IUPAC3-[4-methyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESCC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
InChIInChI=1S/C17H20N6/c1-17(4-9-22(10-5-17)8-2-6-18)23-12-21-14-11-20-16-13(15(14)23)3-7-19-16/h3,7,11-12H,2,4-5,8-10H2,1H3,(H,19,20)
InChIKeyVLKITAFTZBMNIF-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.64
Rot. Bonds3

About 3-[4-methyl-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-[4-methyl-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 58394966) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-[4-methyl-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-[4-methyl-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 CID58394966
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name3-[4-methyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESCC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
InChIInChI=1S/C17H20N6/c1-17(4-9-22(10-5-17)8-2-6-18)23-12-21-14-11-20-16-13(15(14)23)3-7-19-16/h3,7,11-12H,2,4-5,8-10H2,1H3,(H,19,20)
InChIKeyVLKITAFTZBMNIF-UHFFFAOYSA-N
XLogP2.64
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-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-[4-methyl-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 58394966) is 3-[4-methyl-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-[4-methyl-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-[4-methyl-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 CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-methyl-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 VLKITAFTZBMNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-17(4-9-22(10-5-17)8-2-6-18)23-12-21-14-11-20-16-13(15(14)23)3-7-19-16/h3,7,11-12H,2,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-methyl-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-[4-methyl-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 308.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-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 58394966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).