4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile)

C127H92N34O4 — CID 158066193

About 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile)

4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile) (PubChem CID 158066193) has the molecular formula C127H92N34O4 and a molecular weight of 2158.37 g/mol. Its IUPAC name is 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 Name: 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile)
• PubChem CID: 158066193
• Molecular Formula: C127H92N34O4
• Molecular Weight: 2158.37 g/mol
• Exact Mass: 2156.80
• IUPAC Name: 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile)
• SMILES: CCN(CC)C(=O)c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.COc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.COc1ccccc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1.Cn1ccnc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cnn(CCN4CCOCC4)c3)cc12
• InChI: InChI=1S/C22H19N5O.C20H19N7O.2C18H12N4O.2C17H10N4.C15H10N6/c1-3-27(4-2)22(28)15-7-5-14(6-8-15)16-9-19-18-10-17(11-23)24-13-20(18)26-21(19)25-12-16;21-9-16-8-17-18-7-14(10-23-20(18)25-19(17)12-22-16)15-11-24-27(13-15)2-1-26-3-5-28-6-4-26;1-23-14-4-2-11(3-5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12;1-23-17-5-3-2-4-13(17)11-6-15-14-7-12(8-19)20-10-16(14)22-18(15)21-9-11;2*18-8-13-7-14-15-6-12(11-4-2-1-3-5-11)9-20-17(15)21-16(14)10-19-13;1-21-3-2-17-15(21)9-4-12-11-5-10(6-16)18-8-13(11)20-14(12)19-7-9/h5-10,12-13H,3-4H2,1-2H3,(H,25,26);7-8,10-13H,1-6H2,(H,23,25);2*2-7,9-10H,1H3,(H,21,22);2*1-7,9-10H,(H,20,21);2-5,7-8H,1H3,(H,19,20)
• InChIKey: FLGGVBKDKNAKHF-UHFFFAOYSA-N
• XLogP: 23.31
• TPSA: 544.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.37
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile) (CID 158066193) is 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile) is CCN(CC)C(=O)c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.COc1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1.COc1ccccc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1.Cn1ccnc1-c1cnc2[nH]c3cnc(C#N)cc3c2c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cnn(CCN4CCOCC4)c3)cc12.

What is the InChIKey of 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 FLGGVBKDKNAKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O.C20H19N7O.2C18H12N4O.2C17H10N4.C15H10N6/c1-3-27(4-2)22(28)15-7-5-14(6-8-15)16-9-19-18-10-17(11-23)24-13-20(18)26-21(19)25-12-16;21-9-16-8-17-18-7-14(10-23-20(18)25-19(17)12-22-16)15-11-24-27(13-15)2-1-26-3-5-28-6-4-26;1-23-14-4-2-11(3-5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12;1-23-17-5-3-2-4-13(17)11-6-15-14-7-12(8-19)20-10-16(14)22-18(15)21-9-11;2*18-8-13-7-14-15-6-12(11-4-2-1-3-5-11)9-20-17(15)21-16(14)10-19-13;1-21-3-2-17-15(21)9-4-12-11-5-10(6-16)18-8-13(11)20-14(12)19-7-9/h5-10,12-13H,3-4H2,1-2H3,(H,25,26);7-8,10-13H,1-6H2,(H,23,25);2*2-7,9-10H,1H3,(H,21,22);2*1-7,9-10H,(H,20,21);2-5,7-8H,1H3,(H,19,20).

What are the key properties of 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile)?

4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 2158.37 g/mol, XLogP of 23.31, 15 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-N,N-diethylbenzamide;12-(2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(1-methylimidazol-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;bis(12-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 158066193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).