12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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

C168H154F3N35O3 — CID 159838454

IUPAC12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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
SMILESCC1(O)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.COC1CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCCC4CC5)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CC5CCC4C5)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCOCC4)cc3)cc12
InChIInChI=1S/C25H23N5.C24H20F3N5.2C24H23N5O.C24H21N5.C24H23N5.C23H21N5O/c26-12-19-11-22-23-10-18(13-28-25(23)29-24(22)14-27-19)17-6-4-16(5-7-17)15-30-20-2-1-3-21(30)9-8-20;25-24(26,27)18-5-7-32(8-6-18)14-15-1-3-16(4-2-15)17-9-21-20-10-19(11-28)29-13-22(20)31-23(21)30-12-17;1-24(30)6-8-29(9-7-24)15-16-2-4-17(5-3-16)18-10-21-20-11-19(12-25)26-14-22(20)28-23(21)27-13-18;1-30-20-6-8-29(9-7-20)15-16-2-4-17(5-3-16)18-10-22-21-11-19(12-25)26-14-23(21)28-24(22)27-13-18;25-10-19-9-21-22-8-18(11-27-24(22)28-23(21)12-26-19)17-4-1-15(2-5-17)13-29-14-16-3-6-20(29)7-16;25-13-20-12-21-22-11-19(14-27-24(22)28-23(21)15-26-20)18-7-5-17(6-8-18)16-29-9-3-1-2-4-10-29;24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-4-2-16(3-5-17)15-28-6-1-8-29-9-7-28/h4-7,10-11,13-14,20-21H,1-3,8-9,15H2,(H,28,29);1-4,9-10,12-13,18H,5-8,14H2,(H,30,31);2-5,10-11,13-14,30H,6-9,15H2,1H3,(H,27,28);2-5,10-11,13-14,20H,6-9,15H2,1H3,(H,27,28);1-2,4-5,8-9,11-12,16,20H,3,6-7,13-14H2,(H,27,28);5-8,11-12,14-15H,1-4,9-10,16H2,(H,27,28);2-5,10-11,13-14H,1,6-9,15H2,(H,26,27)
InChIKeyNOJMXDMIYDQUMR-UHFFFAOYSA-N
MW2768.32 g/mol
LogP32.38
Rot. Bonds22

About 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 159838454) has the molecular formula C168H154F3N35O3 and a molecular weight of 2768.32 g/mol. Its IUPAC name is 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 CID159838454
Molecular FormulaC168H154F3N35O3
Molecular Weight2768.32 g/mol
Exact Mass2766.29
IUPAC Name12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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
SMILESCC1(O)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.COC1CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCCC4CC5)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CC5CCC4C5)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCOCC4)cc3)cc12
InChIInChI=1S/C25H23N5.C24H20F3N5.2C24H23N5O.C24H21N5.C24H23N5.C23H21N5O/c26-12-19-11-22-23-10-18(13-28-25(23)29-24(22)14-27-19)17-6-4-16(5-7-17)15-30-20-2-1-3-21(30)9-8-20;25-24(26,27)18-5-7-32(8-6-18)14-15-1-3-16(4-2-15)17-9-21-20-10-19(11-28)29-13-22(20)31-23(21)30-12-17;1-24(30)6-8-29(9-7-24)15-16-2-4-17(5-3-16)18-10-21-20-11-19(12-25)26-14-22(20)28-23(21)27-13-18;1-30-20-6-8-29(9-7-20)15-16-2-4-17(5-3-16)18-10-22-21-11-19(12-25)26-14-23(21)28-24(22)27-13-18;25-10-19-9-21-22-8-18(11-27-24(22)28-23(21)12-26-19)17-4-1-15(2-5-17)13-29-14-16-3-6-20(29)7-16;25-13-20-12-21-22-11-19(14-27-24(22)28-23(21)15-26-20)18-7-5-17(6-8-18)16-29-9-3-1-2-4-10-29;24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-4-2-16(3-5-17)15-28-6-1-8-29-9-7-28/h4-7,10-11,13-14,20-21H,1-3,8-9,15H2,(H,28,29);1-4,9-10,12-13,18H,5-8,14H2,(H,30,31);2-5,10-11,13-14,30H,6-9,15H2,1H3,(H,27,28);2-5,10-11,13-14,20H,6-9,15H2,1H3,(H,27,28);1-2,4-5,8-9,11-12,16,20H,3,6-7,13-14H2,(H,27,28);5-8,11-12,14-15H,1-4,9-10,16H2,(H,27,28);2-5,10-11,13-14H,1,6-9,15H2,(H,26,27)
InChIKeyNOJMXDMIYDQUMR-UHFFFAOYSA-N
XLogP32.38
TPSA518.89 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002768.32
LogP ≤ 532.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 159838454) is 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 CC1(O)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.COC1CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCCC4CC5)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CC5CCC4C5)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C(F)(F)F)CC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCOCC4)cc3)cc12.
What is the InChIKey of 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 NOJMXDMIYDQUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5.C24H20F3N5.2C24H23N5O.C24H21N5.C24H23N5.C23H21N5O/c26-12-19-11-22-23-10-18(13-28-25(23)29-24(22)14-27-19)17-6-4-16(5-7-17)15-30-20-2-1-3-21(30)9-8-20;25-24(26,27)18-5-7-32(8-6-18)14-15-1-3-16(4-2-15)17-9-21-20-10-19(11-28)29-13-22(20)31-23(21)30-12-17;1-24(30)6-8-29(9-7-24)15-16-2-4-17(5-3-16)18-10-21-20-11-19(12-25)26-14-22(20)28-23(21)27-13-18;1-30-20-6-8-29(9-7-20)15-16-2-4-17(5-3-16)18-10-22-21-11-19(12-25)26-14-23(21)28-24(22)27-13-18;25-10-19-9-21-22-8-18(11-27-24(22)28-23(21)12-26-19)17-4-1-15(2-5-17)13-29-14-16-3-6-20(29)7-16;25-13-20-12-21-22-11-19(14-27-24(22)28-23(21)15-26-20)18-7-5-17(6-8-18)16-29-9-3-1-2-4-10-29;24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-4-2-16(3-5-17)15-28-6-1-8-29-9-7-28/h4-7,10-11,13-14,20-21H,1-3,8-9,15H2,(H,28,29);1-4,9-10,12-13,18H,5-8,14H2,(H,30,31);2-5,10-11,13-14,30H,6-9,15H2,1H3,(H,27,28);2-5,10-11,13-14,20H,6-9,15H2,1H3,(H,27,28);1-2,4-5,8-9,11-12,16,20H,3,6-7,13-14H2,(H,27,28);5-8,11-12,14-15H,1-4,9-10,16H2,(H,27,28);2-5,10-11,13-14H,1,6-9,15H2,(H,26,27).
What are the key properties of 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 2768.32 g/mol, XLogP of 32.38, 22 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(azepan-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxy-4-methylpiperidin-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-[(4-methoxypiperidin-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-(1,4-oxazepan-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(trifluoromethyl)piperidin-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 159838454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).