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

C22H20N6 — CID 44594105

IUPAC12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c5ccc(C#N)nc5c4c3)cc2)CC1
InChIInChI=1S/C22H20N6/c1-27-8-10-28(11-9-27)18-5-2-15(3-6-18)16-12-19-21-20(26-22(19)24-14-16)7-4-17(13-23)25-21/h2-7,12,14H,8-11H2,1H3,(H,24,26)
InChIKeyVRCZLPVQUNNREW-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.40
Rot. Bonds2

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

12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44594105) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44594105
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCN1CCN(c2ccc(-c3cnc4[nH]c5ccc(C#N)nc5c4c3)cc2)CC1
InChIInChI=1S/C22H20N6/c1-27-8-10-28(11-9-27)18-5-2-15(3-6-18)16-12-19-21-20(26-22(19)24-14-16)7-4-17(13-23)25-21/h2-7,12,14H,8-11H2,1H3,(H,24,26)
InChIKeyVRCZLPVQUNNREW-UHFFFAOYSA-N
XLogP3.40
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-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-methylpiperazin-1-yl)phenyl]-3,8,10-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-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44594105) is 12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-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-methylpiperazin-1-yl)phenyl]-3,8,10-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-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CN1CCN(c2ccc(-c3cnc4[nH]c5ccc(C#N)nc5c4c3)cc2)CC1.
What is the InChIKey of 12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is VRCZLPVQUNNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-27-8-10-28(11-9-27)18-5-2-15(3-6-18)16-12-19-21-20(26-22(19)24-14-16)7-4-17(13-23)25-21/h2-7,12,14H,8-11H2,1H3,(H,24,26).
What are the key properties of 12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-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 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-methylpiperazin-1-yl)phenyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44594105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).