12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C125H125F3N28O9 — CID 159322025

About 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 159322025) has the molecular formula C125H125F3N28O9 and a molecular weight of 2220.56 g/mol. Its IUPAC name is 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• PubChem CID: 159322025
• Molecular Formula: C125H125F3N28O9
• Molecular Weight: 2220.56 g/mol
• Exact Mass: 2219.01
• IUPAC Name: 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• SMILES: CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(C(C)(C)C)c(OC)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)c(OC(F)(F)F)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(OC)nc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cccnc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1
• InChI: InChI=1S/C29H33N5O2.C26H24F3N5O3.C24H24N6O2.2C23H22N6O/c1-6-34-11-9-20(10-12-34)36-27-23(15-30)31-17-24-26(27)21-13-19(16-32-28(21)33-24)18-7-8-22(29(2,3)4)25(14-18)35-5;1-2-34-7-5-18(6-8-34)36-24-20(11-30)31-13-21-23(24)19-9-17(12-32-25(19)33-21)15-3-4-16(14-35)22(10-15)37-26(27,28)29;1-3-30-8-6-17(7-9-30)32-23-19(11-25)26-14-20-22(23)18-10-16(13-28-24(18)29-20)15-4-5-21(31-2)27-12-15;1-2-29-9-5-17(6-10-29)30-22-19(12-24)26-14-20-21(22)18-11-16(13-27-23(18)28-20)15-3-7-25-8-4-15;1-2-29-8-5-17(6-9-29)30-22-19(11-24)26-14-20-21(22)18-10-16(13-27-23(18)28-20)15-4-3-7-25-12-15/h7-8,13-14,16-17,20H,6,9-12H2,1-5H3,(H,32,33);3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33);4-5,10,12-14,17H,3,6-9H2,1-2H3,(H,28,29);3-4,7-8,11,13-14,17H,2,5-6,9-10H2,1H3,(H,27,28);3-4,7,10,12-14,17H,2,5-6,8-9H2,1H3,(H,27,28)
• InChIKey: LDWRPULQXSNJFL-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 475.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.56
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The IUPAC name of 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 159322025) is 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-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 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(C(C)(C)C)c(OC)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)c(OC(F)(F)F)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(OC)nc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cccnc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.

What is the InChIKey of 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The InChIKey is LDWRPULQXSNJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2.C26H24F3N5O3.C24H24N6O2.2C23H22N6O/c1-6-34-11-9-20(10-12-34)36-27-23(15-30)31-17-24-26(27)21-13-19(16-32-28(21)33-24)18-7-8-22(29(2,3)4)25(14-18)35-5;1-2-34-7-5-18(6-8-34)36-24-20(11-30)31-13-21-23(24)19-9-17(12-32-25(19)33-21)15-3-4-16(14-35)22(10-15)37-26(27,28)29;1-3-30-8-6-17(7-9-30)32-23-19(11-25)26-14-20-22(23)18-10-16(13-28-24(18)29-20)15-4-5-21(31-2)27-12-15;1-2-29-9-5-17(6-10-29)30-22-19(12-24)26-14-20-21(22)18-11-16(13-27-23(18)28-20)15-3-7-25-8-4-15;1-2-29-8-5-17(6-9-29)30-22-19(11-24)26-14-20-21(22)18-10-16(13-27-23(18)28-20)15-4-3-7-25-12-15/h7-8,13-14,16-17,20H,6,9-12H2,1-5H3,(H,32,33);3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33);4-5,10,12-14,17H,3,6-9H2,1-2H3,(H,28,29);3-4,7-8,11,13-14,17H,2,5-6,9-10H2,1H3,(H,27,28);3-4,7,10,12-14,17H,2,5-6,8-9H2,1H3,(H,27,28).

What are the key properties of 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-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 2220.56 g/mol, XLogP of 22.45, 24 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-3-methoxyphenyl)-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-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-(6-methoxy-3-pyridinyl)-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-pyridin-3-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-12-pyridin-4-yl-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 159322025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).