12-(4-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C21H18N6 — CID 44545829

IUPAC12-(4-piperazin-1-ylphenyl)-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(N4CCNCC4)cc3)cc12
InChIInChI=1S/C21H18N6/c22-11-16-10-18-19-9-15(12-25-21(19)26-20(18)13-24-16)14-1-3-17(4-2-14)27-7-5-23-6-8-27/h1-4,9-10,12-13,23H,5-8H2,(H,25,26)
InChIKeyKVHBDYISMMXPRH-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.06
Rot. Bonds2

About 12-(4-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(4-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44545829) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 12-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44545829
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name12-(4-piperazin-1-ylphenyl)-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(N4CCNCC4)cc3)cc12
InChIInChI=1S/C21H18N6/c22-11-16-10-18-19-9-15(12-25-21(19)26-20(18)13-24-16)14-1-3-17(4-2-14)27-7-5-23-6-8-27/h1-4,9-10,12-13,23H,5-8H2,(H,25,26)
InChIKeyKVHBDYISMMXPRH-UHFFFAOYSA-N
XLogP3.06
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44545829) is 12-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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(N4CCNCC4)cc3)cc12.
What is the InChIKey of 12-(4-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is KVHBDYISMMXPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c22-11-16-10-18-19-9-15(12-25-21(19)26-20(18)13-24-16)14-1-3-17(4-2-14)27-7-5-23-6-8-27/h1-4,9-10,12-13,23H,5-8H2,(H,25,26).
What are the key properties of 12-(4-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(4-piperazin-1-ylphenyl)-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 354.42 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-piperazin-1-ylphenyl)-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 44545829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).