4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one

C142H146N30O4 — CID 159152789

About 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one

4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one (PubChem CID 159152789) has the molecular formula C142H146N30O4 and a molecular weight of 2336.94 g/mol. Its IUPAC name is 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one.

Molecular Properties

• Compound Name: 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one
• PubChem CID: 159152789
• Molecular Formula: C142H146N30O4
• Molecular Weight: 2336.94 g/mol
• Exact Mass: 2335.21
• IUPAC Name: 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one
• SMILES: CC(C)C(=O)Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.CCCC(=O)Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.COc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.COc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12.Cn1cc(-c2cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c3c2)cn1.c1cn(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
• InChI: InChI=1S/2C27H30N4O.C25H24N6.C23H24N4O.C22H23N5O.C18H15N7/c1-18(2)26(32)14-22-13-23-24-12-21(15-29-27(24)30-25(23)16-28-22)20-8-6-19(7-9-20)17-31-10-4-3-5-11-31;1-2-6-23(32)14-22-15-24-25-13-21(16-29-27(25)30-26(24)17-28-22)20-9-7-19(8-10-20)18-31-11-4-3-5-12-31;1-2-9-30(10-3-1)16-18-4-6-19(7-5-18)20-12-22-21-13-24(31-11-8-26-17-31)27-15-23(21)29-25(22)28-14-20;1-28-22-12-19-20-11-18(13-25-23(20)26-21(19)14-24-22)17-7-5-16(6-8-17)15-27-9-3-2-4-10-27;1-26-7-9-27(10-8-26)17-5-3-15(4-6-17)16-11-19-18-12-21(28-2)23-14-20(18)25-22(19)24-13-16;1-24-9-12(6-21-24)11-3-15-14-4-16(13-7-22-25(2)10-13)19-8-17(14)23-18(15)20-5-11/h6-9,12-13,15-16,18H,3-5,10-11,14,17H2,1-2H3,(H,29,30);7-10,13,15-17H,2-6,11-12,14,18H2,1H3,(H,29,30);4-8,11-15,17H,1-3,9-10,16H2,(H,28,29);5-8,11-14H,2-4,9-10,15H2,1H3,(H,25,26);3-6,11-14H,7-10H2,1-2H3,(H,24,25);3-10H,1-2H3,(H,20,23)
• InChIKey: KJNAXLSXHIBGQN-UHFFFAOYSA-N
• XLogP: 27.38
• TPSA: 374.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2336.94
LogP ≤ 5	27.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one?

The IUPAC name of 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one (CID 159152789) is 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one.

What is the SMILES notation for 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one?

The canonical SMILES for 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one is CC(C)C(=O)Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.CCCC(=O)Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.COc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.COc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12.Cn1cc(-c2cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c3c2)cn1.c1cn(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.

What is the InChIKey of 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one?

The InChIKey is KJNAXLSXHIBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N4O.C25H24N6.C23H24N4O.C22H23N5O.C18H15N7/c1-18(2)26(32)14-22-13-23-24-12-21(15-29-27(24)30-25(23)16-28-22)20-8-6-19(7-9-20)17-31-10-4-3-5-11-31;1-2-6-23(32)14-22-15-24-25-13-21(16-29-27(25)30-26(24)17-28-22)20-9-7-19(8-10-20)18-31-11-4-3-5-12-31;1-2-9-30(10-3-1)16-18-4-6-19(7-5-18)20-12-22-21-13-24(31-11-8-26-17-31)27-15-23(21)29-25(22)28-14-20;1-28-22-12-19-20-11-18(13-25-23(20)26-21(19)14-24-22)17-7-5-16(6-8-17)15-27-9-3-2-4-10-27;1-26-7-9-27(10-8-26)17-5-3-15(4-6-17)16-11-19-18-12-21(28-2)23-14-20(18)25-22(19)24-13-16;1-24-9-12(6-21-24)11-3-15-14-4-16(13-7-22-25(2)10-13)19-8-17(14)23-18(15)20-5-11/h6-9,12-13,15-16,18H,3-5,10-11,14,17H2,1-2H3,(H,29,30);7-10,13,15-17H,2-6,11-12,14,18H2,1H3,(H,29,30);4-8,11-15,17H,1-3,9-10,16H2,(H,28,29);5-8,11-14H,2-4,9-10,15H2,1H3,(H,25,26);3-6,11-14H,7-10H2,1-2H3,(H,24,25);3-10H,1-2H3,(H,20,23).

What are the key properties of 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one?

4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one has a molecular weight of 2336.94 g/mol, XLogP of 27.38, 26 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-bis(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-imidazol-1-yl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(4-methylpiperazin-1-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methoxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-methyl-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]butan-2-one;1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]pentan-2-one is sourced from PubChem (CID 159152789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).