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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C132H137F3N26O10 — CID 158318496

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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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 158318496) has the molecular formula C132H137F3N26O10 and a molecular weight of 2304.71 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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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: 158318496
• Molecular Formula: C132H137F3N26O10
• Molecular Weight: 2304.71 g/mol
• Exact Mass: 2303.10
• 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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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(C(C)(C)C)cc5)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(CO)c(OC)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1
• InChI: InChI=1S/C29H33N5O2.C28H31N5O.C26H24F3N5O3.C26H27N5O3.C23H22N6O/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;1-5-33-12-10-21(11-13-33)34-26-23(15-29)30-17-24-25(26)22-14-19(16-31-27(22)32-24)18-6-8-20(9-7-18)28(2,3)4;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;1-3-31-8-6-19(7-9-31)34-25-21(12-27)28-14-22-24(25)20-10-18(13-29-26(20)30-22)16-4-5-17(15-32)23(11-16)33-2;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/h7-8,13-14,16-17,20H,6,9-12H2,1-5H3,(H,32,33);6-9,14,16-17,21H,5,10-13H2,1-4H3,(H,31,32);3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33);4-5,10-11,13-14,19,32H,3,6-9,15H2,1-2H3,(H,29,30);3-4,7-8,11,13-14,17H,2,5-6,9-10H2,1H3,(H,27,28)
• InChIKey: GOOAXVXXWSUJQA-UHFFFAOYSA-N
• XLogP: 24.45
• TPSA: 470.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.71
LogP ≤ 5	24.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 158318496) 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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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(C(C)(C)C)cc5)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(CO)c(OC)c5)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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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 GOOAXVXXWSUJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2.C28H31N5O.C26H24F3N5O3.C26H27N5O3.C23H22N6O/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;1-5-33-12-10-21(11-13-33)34-26-23(15-29)30-17-24-25(26)22-14-19(16-31-27(22)32-24)18-6-8-20(9-7-18)28(2,3)4;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;1-3-31-8-6-19(7-9-31)34-25-21(12-27)28-14-22-24(25)20-10-18(13-29-26(20)30-22)16-4-5-17(15-32)23(11-16)33-2;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/h7-8,13-14,16-17,20H,6,9-12H2,1-5H3,(H,32,33);6-9,14,16-17,21H,5,10-13H2,1-4H3,(H,31,32);3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33);4-5,10-11,13-14,19,32H,3,6-9,15H2,1-2H3,(H,29,30);3-4,7-8,11,13-14,17H,2,5-6,9-10H2,1H3,(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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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 2304.71 g/mol, XLogP of 24.45, 25 rotatable bonds, 7 hydrogen bond donors, and 31 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;12-(4-tert-butylphenyl)-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-methoxyphenyl]-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-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 158318496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).