7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile

C14H14N8 — CID 71547685

IUPAC7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile
SMILESCN1CCN(c2nc3ncc(C#N)cc3n3cnnc23)CC1
InChIInChI=1S/C14H14N8/c1-20-2-4-21(5-3-20)13-14-19-17-9-22(14)11-6-10(7-15)8-16-12(11)18-13/h6,8-9H,2-5H2,1H3
InChIKeyYHVNTCSNXMQVCT-UHFFFAOYSA-N
MW294.32 g/mol
LogP0.30
Rot. Bonds1

About 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile

7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile (PubChem CID 71547685) has the molecular formula C14H14N8 and a molecular weight of 294.32 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile
PubChem CID71547685
Molecular FormulaC14H14N8
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile
SMILESCN1CCN(c2nc3ncc(C#N)cc3n3cnnc23)CC1
InChIInChI=1S/C14H14N8/c1-20-2-4-21(5-3-20)13-14-19-17-9-22(14)11-6-10(7-15)8-16-12(11)18-13/h6,8-9H,2-5H2,1H3
InChIKeyYHVNTCSNXMQVCT-UHFFFAOYSA-N
XLogP0.30
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile (CID 71547685) is 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile is CN1CCN(c2nc3ncc(C#N)cc3n3cnnc23)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile?
The InChIKey is YHVNTCSNXMQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8/c1-20-2-4-21(5-3-20)13-14-19-17-9-22(14)11-6-10(7-15)8-16-12(11)18-13/h6,8-9H,2-5H2,1H3.
What are the key properties of 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile?
7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile has a molecular weight of 294.32 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carbonitrile is sourced from PubChem (CID 71547685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).