2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole

C328H198N38O4S5 — CID 159190417

About 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole

2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole (PubChem CID 159190417) has the molecular formula C328H198N38O4S5 and a molecular weight of 4895.79 g/mol. Its IUPAC name is 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole
• PubChem CID: 159190417
• Molecular Formula: C328H198N38O4S5
• Molecular Weight: 4895.79 g/mol
• Exact Mass: 4891.51
• IUPAC Name: 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole
• SMILES: N#Cc1ccc(-c2nc3ccc(-c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5N6c5ccccc5)c4)cc3o2)cc1.N#Cc1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.N#Cc1cnc2nc(-c3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)sc2c1.c1ccc(-c2nc3ccc(-c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5N6c5ccccc5)c4)cc3o2)cc1.c1ccc(-c2nc3ccc(-c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5N6c5ccccc5)n4)cc3o2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)n4)nc3s2)cc1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc2c43)cc1.c1ccc2c(c1)N(c1ccc(-c3nc4ncccc4s3)cn1)c1cccc3c4ccccc4n-2c13.c1cnc2c(c1)SC(c1ccc(N3c4ccccc4-n4c5ccccc5c5cccc3c54)cc1)N2
• InChI: InChI=1S/C44H26N4O.C43H27N3O.C42H26N4O.C37H21N5S.C37H23N3O.C35H21N5S.C31H17N5S.C30H20N4S.C29H17N5S/c45-27-28-17-19-29(20-18-28)44-46-37-22-21-32(26-42(37)49-44)30-9-8-10-31(23-30)33-24-36-35-13-4-5-14-38(35)48-40-16-7-6-15-39(40)47(41(25-33)43(36)48)34-11-2-1-3-12-34;1-3-12-28(13-4-1)43-44-36-23-22-31(27-41(36)47-43)29-14-11-15-30(24-29)32-25-35-34-18-7-8-19-37(34)46-39-21-10-9-20-38(39)45(40(26-32)42(35)46)33-16-5-2-6-17-33;1-3-12-27(13-4-1)42-44-35-23-22-28(26-40(35)47-42)33-17-11-18-34(43-33)29-24-32-31-16-7-8-19-36(31)46-38-21-10-9-20-37(38)45(39(25-29)41(32)46)30-14-5-2-6-15-30;38-22-23-15-17-24(18-16-23)36-40-30-20-19-29(39-37(30)43-36)25-7-5-8-26(21-25)41-32-12-3-4-13-33(32)42-31-11-2-1-9-27(31)28-10-6-14-34(41)35(28)42;1-2-10-27(11-3-1)39-32-15-7-8-16-33(32)40-31-14-6-4-12-28(31)29-22-26(23-34(39)36(29)40)24-18-20-25(21-19-24)37-38-30-13-5-9-17-35(30)41-37;1-2-10-22(11-3-1)34-38-27-21-20-26(37-35(27)41-34)25-14-9-19-32(36-25)39-29-16-6-7-17-30(29)40-28-15-5-4-12-23(28)24-13-8-18-31(39)33(24)40;32-17-19-16-28-30(33-18-19)34-31(37-28)20-12-14-21(15-13-20)35-25-9-3-4-10-26(25)36-24-8-2-1-6-22(24)23-7-5-11-27(35)29(23)36;1-2-9-23-21(7-1)22-8-5-12-26-28(22)34(23)25-11-4-3-10-24(25)33(26)20-16-14-19(15-17-20)30-32-29-27(35-30)13-6-18-31-29;1-2-9-21-19(7-1)20-8-5-12-24-27(20)34(21)23-11-4-3-10-22(23)33(24)26-15-14-18(17-31-26)29-32-28-25(35-29)13-6-16-30-28/h1-26H;1-27H;1-26H;1-21H;1-23H;1-21H;1-16,18H;1-18,30H,(H,31,32);1-17H
• InChIKey: KOAAJAHHCQYDLG-UHFFFAOYSA-N
• XLogP: 87.44
• TPSA: 415.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 47
• Rotatable Bonds: 27
• Heavy Atoms: 375
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4895.79
LogP ≤ 5	87.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole (CID 159190417) is 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole is N#Cc1ccc(-c2nc3ccc(-c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5N6c5ccccc5)c4)cc3o2)cc1.N#Cc1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.N#Cc1cnc2nc(-c3ccc(N4c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)sc2c1.c1ccc(-c2nc3ccc(-c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5N6c5ccccc5)c4)cc3o2)cc1.c1ccc(-c2nc3ccc(-c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5N6c5ccccc5)n4)cc3o2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)n4)nc3s2)cc1.c1ccc(N2c3ccccc3-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc2c43)cc1.c1ccc2c(c1)N(c1ccc(-c3nc4ncccc4s3)cn1)c1cccc3c4ccccc4n-2c13.c1cnc2c(c1)SC(c1ccc(N3c4ccccc4-n4c5ccccc5c5cccc3c54)cc1)N2.

What is the InChIKey of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole?

The InChIKey is KOAAJAHHCQYDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O.C43H27N3O.C42H26N4O.C37H21N5S.C37H23N3O.C35H21N5S.C31H17N5S.C30H20N4S.C29H17N5S/c45-27-28-17-19-29(20-18-28)44-46-37-22-21-32(26-42(37)49-44)30-9-8-10-31(23-30)33-24-36-35-13-4-5-14-38(35)48-40-16-7-6-15-39(40)47(41(25-33)43(36)48)34-11-2-1-3-12-34;1-3-12-28(13-4-1)43-44-36-23-22-31(27-41(36)47-43)29-14-11-15-30(24-29)32-25-35-34-18-7-8-19-37(34)46-39-21-10-9-20-38(39)45(40(26-32)42(35)46)33-16-5-2-6-17-33;1-3-12-27(13-4-1)42-44-35-23-22-28(26-40(35)47-42)33-17-11-18-34(43-33)29-24-32-31-16-7-8-19-36(31)46-38-21-10-9-20-37(38)45(39(25-29)41(32)46)30-14-5-2-6-15-30;38-22-23-15-17-24(18-16-23)36-40-30-20-19-29(39-37(30)43-36)25-7-5-8-26(21-25)41-32-12-3-4-13-33(32)42-31-11-2-1-9-27(31)28-10-6-14-34(41)35(28)42;1-2-10-27(11-3-1)39-32-15-7-8-16-33(32)40-31-14-6-4-12-28(31)29-22-26(23-34(39)36(29)40)24-18-20-25(21-19-24)37-38-30-13-5-9-17-35(30)41-37;1-2-10-22(11-3-1)34-38-27-21-20-26(37-35(27)41-34)25-14-9-19-32(36-25)39-29-16-6-7-17-30(29)40-28-15-5-4-12-23(28)24-13-8-18-31(39)33(24)40;32-17-19-16-28-30(33-18-19)34-31(37-28)20-12-14-21(15-13-20)35-25-9-3-4-10-26(25)36-24-8-2-1-6-22(24)23-7-5-11-27(35)29(23)36;1-2-9-23-21(7-1)22-8-5-12-26-28(22)34(23)25-11-4-3-10-24(25)33(26)20-16-14-19(15-17-20)30-32-29-27(35-30)13-6-18-31-29;1-2-9-21-19(7-1)20-8-5-12-24-27(20)34(21)23-11-4-3-10-22(23)33(24)26-15-14-18(17-31-26)29-32-28-25(35-29)13-6-16-30-28/h1-26H;1-27H;1-26H;1-21H;1-23H;1-21H;1-16,18H;1-18,30H,(H,31,32);1-17H.

What are the key properties of 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole?

2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 4895.79 g/mol, XLogP of 87.44, 27 rotatable bonds, 1 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2,3-dihydro-[1,3]thiazolo[4,5-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-[4-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;4-[6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazol-2-yl]benzonitrile;2-phenyl-6-[3-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)phenyl]-1,3-benzoxazole;2-phenyl-6-[6-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 159190417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).