12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C24H20N6 — CID 58266398

IUPAC12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12
InChIInChI=1S/C24H20N6/c25-11-16-5-7-30(8-6-16)15-17-1-3-18(4-2-17)19-9-22-21-10-20(12-26)27-14-23(21)29-24(22)28-13-19/h1-4,9-10,13-14,16H,5-8,15H2,(H,28,29)
InChIKeyJSXCSUSMRGBMGM-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.39
Rot. Bonds3

About 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266398) has the molecular formula C24H20N6 and a molecular weight of 392.47 g/mol. Its IUPAC name is 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266398
Molecular FormulaC24H20N6
Molecular Weight392.47 g/mol
Exact Mass392.17
IUPAC Name12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12
InChIInChI=1S/C24H20N6/c25-11-16-5-7-30(8-6-16)15-17-1-3-18(4-2-17)19-9-22-21-10-20(12-26)27-14-23(21)29-24(22)28-13-19/h1-4,9-10,13-14,16H,5-8,15H2,(H,28,29)
InChIKeyJSXCSUSMRGBMGM-UHFFFAOYSA-N
XLogP4.39
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266398) is 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12.
What is the InChIKey of 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is JSXCSUSMRGBMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6/c25-11-16-5-7-30(8-6-16)15-17-1-3-18(4-2-17)19-9-22-21-10-20(12-26)27-14-23(21)29-24(22)28-13-19/h1-4,9-10,13-14,16H,5-8,15H2,(H,28,29).
What are the key properties of 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 392.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4-cyanopiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).