3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C98H103F3N26O5 — CID 158562185

About 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 158562185) has the molecular formula C98H103F3N26O5 and a molecular weight of 1782.07 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• PubChem CID: 158562185
• Molecular Formula: C98H103F3N26O5
• Molecular Weight: 1782.07 g/mol
• Exact Mass: 1780.86
• IUPAC Name: 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• SMILES: CCN1CCC(Cc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C#N)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(=O)OC)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(C)C)cc4c23)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1CC1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C21H25N5O.C20H21N5O3.C19H18F3N5.C19H18N6O.C19H21N5/c1-4-26-7-5-15(6-8-26)27-20-17(10-22)23-12-18-19(20)16-9-14(13(2)3)11-24-21(16)25-18;1-3-25-6-4-13(5-7-25)28-18-15(9-21)22-11-16-17(18)14-8-12(20(26)27-2)10-23-19(14)24-16;20-19(21,22)11-27-6-3-12(4-7-27)8-14-15(9-23)25-10-16-17(14)13-2-1-5-24-18(13)26-16;1-2-25-5-3-13(4-6-25)26-18-15(9-21)22-11-16-17(18)14-7-12(8-20)10-23-19(14)24-16;1-2-24-8-5-13(6-9-24)10-15-16(11-20)22-12-17-18(15)14-4-3-7-21-19(14)23-17/h9,11-13,15H,4-8H2,1-3H3,(H,24,25);8,10-11,13H,3-7H2,1-2H3,(H,23,24);1-2,5,10,12H,3-4,6-8,11H2,(H,24,26);7,10-11,13H,2-6H2,1H3,(H,23,24);3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,21,23)
• InChIKey: HRAFASSYTZOZBB-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 420.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.07
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The IUPAC name of 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 158562185) is 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Cc2c(C#N)ncc3[nH]c4ncccc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C#N)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(=O)OC)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(C)C)cc4c23)CC1.N#Cc1ncc2[nH]c3ncccc3c2c1CC1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The InChIKey is HRAFASSYTZOZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.C20H21N5O3.C19H18F3N5.C19H18N6O.C19H21N5/c1-4-26-7-5-15(6-8-26)27-20-17(10-22)23-12-18-19(20)16-9-14(13(2)3)11-24-21(16)25-18;1-3-25-6-4-13(5-7-25)28-18-15(9-21)22-11-16-17(18)14-8-12(20(26)27-2)10-23-19(14)24-16;20-19(21,22)11-27-6-3-12(4-7-27)8-14-15(9-23)25-10-16-17(14)13-2-1-5-24-18(13)26-16;1-2-25-5-3-13(4-6-25)26-18-15(9-21)22-11-16-17(18)14-7-12(8-20)10-23-19(14)24-16;1-2-24-8-5-13(6-9-24)10-15-16(11-20)22-12-17-18(15)14-4-3-7-21-19(14)23-17/h9,11-13,15H,4-8H2,1-3H3,(H,24,25);8,10-11,13H,3-7H2,1-2H3,(H,23,24);1-2,5,10,12H,3-4,6-8,11H2,(H,24,26);7,10-11,13H,2-6H2,1H3,(H,23,24);3-4,7,12-13H,2,5-6,8-10H2,1H3,(H,21,23).

What are the key properties of 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 1782.07 g/mol, XLogP of 16.38, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 158562185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).