12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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

C25H25N5 — CID 44545828

IUPAC12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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
SMILESC[C@@H]1CCC[C@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1
InChIInChI=1S/C25H25N5/c1-16-4-3-5-17(2)30(16)15-18-6-8-19(9-7-18)20-10-23-22-11-21(12-26)27-14-24(22)29-25(23)28-13-20/h6-11,13-14,16-17H,3-5,15H2,1-2H3,(H,28,29)/t16-,17+
InChIKeyJUFWFSABMFTGBO-CALCHBBNSA-N
MW395.51 g/mol
LogP5.41
Rot. Bonds3

About 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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-[[(2S,6R)-2,6-dimethylpiperidin-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 44545828) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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-[[(2S,6R)-2,6-dimethylpiperidin-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 CID44545828
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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
SMILESC[C@@H]1CCC[C@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1
InChIInChI=1S/C25H25N5/c1-16-4-3-5-17(2)30(16)15-18-6-8-19(9-7-18)20-10-23-22-11-21(12-26)27-14-24(22)29-25(23)28-13-20/h6-11,13-14,16-17H,3-5,15H2,1-2H3,(H,28,29)/t16-,17+
InChIKeyJUFWFSABMFTGBO-CALCHBBNSA-N
XLogP5.41
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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-[[(2S,6R)-2,6-dimethylpiperidin-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 44545828) is 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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-[[(2S,6R)-2,6-dimethylpiperidin-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-[[(2S,6R)-2,6-dimethylpiperidin-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 C[C@@H]1CCC[C@H](C)N1Cc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.
What is the InChIKey of 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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 JUFWFSABMFTGBO-CALCHBBNSA-N. The full InChI is InChI=1S/C25H25N5/c1-16-4-3-5-17(2)30(16)15-18-6-8-19(9-7-18)20-10-23-22-11-21(12-26)27-14-24(22)29-25(23)28-13-20/h6-11,13-14,16-17H,3-5,15H2,1-2H3,(H,28,29)/t16-,17+.
What are the key properties of 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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-[[(2S,6R)-2,6-dimethylpiperidin-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 395.51 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[(2S,6R)-2,6-dimethylpiperidin-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 44545828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).