About 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 159826250) has the molecular formula C155H148N38OS
and a molecular weight of 2591.22 g/mol. Its IUPAC name is 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
Frequently Asked Questions
What is the IUPAC name of 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 159826250) is 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is C1=C(c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)N=NC1.Cc1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)n1C.c1cc(-c2cnc3[nH]c4cnc(C5=NCN=N5)cc4c3c2)ccc1CN1CCCCC1.c1ccc(Cn2cc(-c3cc4c(cn3)[nH]c3ncc(-c5ccc(CN6CCCCC6)cc5)cc34)nn2)cc1.c1nnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1.c1nnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1.
What is the InChIKey of 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is NMWJAHDKRMTCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7.C27H28N6.C25H24N6.C24H23N7.C24H22N6O.C24H22N6S/c1-3-7-22(8-4-1)20-38-21-30(35-36-38)28-16-26-27-15-25(17-33-31(27)34-29(26)18-32-28)24-11-9-23(10-12-24)19-37-13-5-2-6-14-37;1-18-28-16-26(32(18)2)24-13-22-23-12-21(14-30-27(23)31-25(22)15-29-24)20-8-6-19(7-9-20)17-33-10-4-3-5-11-33;1-2-10-31(11-3-1)16-17-4-6-18(7-5-17)19-12-21-20-13-23(22-8-9-28-30-22)26-15-24(20)29-25(21)27-14-19;1-2-8-31(9-3-1)14-16-4-6-17(7-5-16)18-10-20-19-11-21(24-27-15-28-30-24)25-13-22(19)29-23(20)26-12-18;2*1-2-8-30(9-3-1)14-16-4-6-17(7-5-16)18-10-20-19-11-21(24-29-27-15-31-24)25-13-22(19)28-23(20)26-12-18/h1,3-4,7-12,15-18,21H,2,5-6,13-14,19-20H2,(H,33,34);6-9,12-16H,3-5,10-11,17H2,1-2H3,(H,30,31);4-8,12-15H,1-3,9-11,16H2,(H,27,29);4-7,10-13H,1-3,8-9,14-15H2,(H,26,29);2*4-7,10-13,15H,1-3,8-9,14H2,(H,26,28).
What are the key properties of 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 2591.22 g/mol, XLogP of 32.14, 26 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyltriazol-4-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-(2,3-dimethylimidazol-4-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;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-oxadiazole;2-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3,4-thiadiazole;12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-1,2,4-triazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 159826250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).