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

C20H24N6 — CID 58394959

IUPAC3-[4-(4-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(n2c(C3CCC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H24N6/c21-8-2-10-25-11-6-15(7-12-25)26-18-16-5-9-22-19(16)23-13-17(18)24-20(26)14-3-1-4-14/h5,9,13-15H,1-4,6-7,10-12H2,(H,22,23)
InChIKeyOCIRMEXSJHOKRZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.73
Rot. Bonds4

About 3-[4-(4-cyclobutyl-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-(4-cyclobutyl-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 58394959) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[4-(4-cyclobutyl-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-(4-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
PubChem CID58394959
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name3-[4-(4-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCC(n2c(C3CCC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H24N6/c21-8-2-10-25-11-6-15(7-12-25)26-18-16-5-9-22-19(16)23-13-17(18)24-20(26)14-3-1-4-14/h5,9,13-15H,1-4,6-7,10-12H2,(H,22,23)
InChIKeyOCIRMEXSJHOKRZ-UHFFFAOYSA-N
XLogP3.73
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclobutyl-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-(4-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (CID 58394959) is 3-[4-(4-cyclobutyl-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-(4-cyclobutyl-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-(4-cyclobutyl-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#CCCN1CCC(n2c(C3CCC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-[4-(4-cyclobutyl-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 OCIRMEXSJHOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c21-8-2-10-25-11-6-15(7-12-25)26-18-16-5-9-22-19(16)23-13-17(18)24-20(26)14-3-1-4-14/h5,9,13-15H,1-4,6-7,10-12H2,(H,22,23).
What are the key properties of 3-[4-(4-cyclobutyl-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-(4-cyclobutyl-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 348.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclobutyl-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 58394959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).