12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C109H96N26O4 — CID 157138588

About 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 157138588) has the molecular formula C109H96N26O4 and a molecular weight of 1834.14 g/mol. Its IUPAC name is 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
• PubChem CID: 157138588
• Molecular Formula: C109H96N26O4
• Molecular Weight: 1834.14 g/mol
• Exact Mass: 1832.81
• IUPAC Name: 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
• SMILES: CN(C)CCOc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN1CCC(O)(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.CN1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4CNCCO4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(OC4CCCNC4)cc3)cc12
• InChI: InChI=1S/C23H21N5O.C22H20N6.C22H19N5O.C21H17N5O.C21H19N5O/c1-28-8-6-23(29,7-9-28)17-4-2-15(3-5-17)16-10-20-19-11-18(12-24)25-14-21(19)27-22(20)26-13-16;1-27-5-7-28(8-6-27)18-4-2-3-15(9-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16;23-10-16-9-19-20-8-15(11-26-22(20)27-21(19)13-25-16)14-3-5-17(6-4-14)28-18-2-1-7-24-12-18;22-9-16-8-17-18-7-15(10-25-21(18)26-19(17)11-24-16)13-1-3-14(4-2-13)20-12-23-5-6-27-20;1-26(2)7-8-27-17-5-3-14(4-6-17)15-9-19-18-10-16(11-22)23-13-20(18)25-21(19)24-12-15/h2-5,10-11,13-14,29H,6-9H2,1H3,(H,26,27);2-4,9-11,13-14H,5-8H2,1H3,(H,25,26);3-6,8-9,11,13,18,24H,1-2,7,12H2,(H,26,27);1-4,7-8,10-11,20,23H,5-6,12H2,(H,25,26);3-6,9-10,12-13H,7-8H2,1-2H3,(H,24,25)
• InChIKey: AJXOPYJHMJRGJF-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 411.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.14
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-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-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 157138588) is 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-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-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-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-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CN(C)CCOc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.CN1CCC(O)(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1.CN1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4CNCCO4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(OC4CCCNC4)cc3)cc12.

What is the InChIKey of 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The InChIKey is AJXOPYJHMJRGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O.C22H20N6.C22H19N5O.C21H17N5O.C21H19N5O/c1-28-8-6-23(29,7-9-28)17-4-2-15(3-5-17)16-10-20-19-11-18(12-24)25-14-21(19)27-22(20)26-13-16;1-27-5-7-28(8-6-27)18-4-2-3-15(9-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16;23-10-16-9-19-20-8-15(11-26-22(20)27-21(19)13-25-16)14-3-5-17(6-4-14)28-18-2-1-7-24-12-18;22-9-16-8-17-18-7-15(10-25-21(18)26-19(17)11-24-16)13-1-3-14(4-2-13)20-12-23-5-6-27-20;1-26(2)7-8-27-17-5-3-14(4-6-17)15-9-19-18-10-16(11-22)23-13-20(18)25-21(19)24-12-15/h2-5,10-11,13-14,29H,6-9H2,1H3,(H,26,27);2-4,9-11,13-14H,5-8H2,1H3,(H,25,26);3-6,8-9,11,13,18,24H,1-2,7,12H2,(H,26,27);1-4,7-8,10-11,20,23H,5-6,12H2,(H,25,26);3-6,9-10,12-13H,7-8H2,1-2H3,(H,24,25).

What are the key properties of 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-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 1834.14 g/mol, XLogP of 17.65, 14 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[2-(dimethylamino)ethoxy]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-1-methylpiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-morpholin-2-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-piperidin-3-yloxyphenyl)-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 157138588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).