12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C22H20N6 — CID 58266371

IUPAC12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN4CCCCC4)nc3)cc12
InChIInChI=1S/C22H20N6/c23-10-18-9-19-20-8-16(12-26-22(20)27-21(19)13-25-18)15-4-5-17(24-11-15)14-28-6-2-1-3-7-28/h4-5,8-9,11-13H,1-3,6-7,14H2,(H,26,27)
InChIKeyBOIVMJXJOVNQQN-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.03
Rot. Bonds3

About 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266371) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266371
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN4CCCCC4)nc3)cc12
InChIInChI=1S/C22H20N6/c23-10-18-9-19-20-8-16(12-26-22(20)27-21(19)13-25-18)15-4-5-17(24-11-15)14-28-6-2-1-3-7-28/h4-5,8-9,11-13H,1-3,6-7,14H2,(H,26,27)
InChIKeyBOIVMJXJOVNQQN-UHFFFAOYSA-N
XLogP4.03
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266371) is 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN4CCCCC4)nc3)cc12.
What is the InChIKey of 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is BOIVMJXJOVNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c23-10-18-9-19-20-8-16(12-26-22(20)27-21(19)13-25-18)15-4-5-17(24-11-15)14-28-6-2-1-3-7-28/h4-5,8-9,11-13H,1-3,6-7,14H2,(H,26,27).
What are the key properties of 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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 368.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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 58266371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).