3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

C173H192BrN43O15S2 — CID 159184901

IUPAC3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
SMILESCCc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.CCc1cc(C(=O)NC)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(NC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(OC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(SC)c1.CSc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
InChIInChI=1S/C27H32N6O2.C26H30N6O2S.C25H28N6O2.C24H27N7O2.C24H26N6O3.C24H26N6O2S.C23H23BrN6O2/c1-4-20-15-21(26(34)29-18(2)3)7-8-23(20)32-12-10-31(11-13-32)17-19-14-22-25(28-16-19)24-6-5-9-33(24)27(35)30-22;1-17(2)28-25(33)19-6-7-21(23(14-19)35-3)31-11-9-30(10-12-31)16-18-13-20-24(27-15-18)22-5-4-8-32(22)26(34)29-20;1-3-18-14-19(24(32)26-2)6-7-21(18)30-11-9-29(10-12-30)16-17-13-20-23(27-15-17)22-5-4-8-31(22)25(33)28-20;1-25-18-13-17(23(32)26-2)5-6-20(18)30-10-8-29(9-11-30)15-16-12-19-22(27-14-16)21-4-3-7-31(21)24(33)28-19;2*1-25-23(31)17-5-6-19(21(13-17)33-2)29-10-8-28(9-11-29)15-16-12-18-22(26-14-16)20-4-3-7-30(20)24(32)27-18;1-25-22(31)16-4-5-19(17(24)12-16)29-9-7-28(8-10-29)14-15-11-18-21(26-13-15)20-3-2-6-30(20)23(32)27-18/h5-9,14-16,18H,4,10-13,17H2,1-3H3,(H,29,34)(H,30,35);4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33);3-7,12-14,25H,8-11,15H2,1-2H3,(H,26,32)(H,28,33);2*3-7,12-14H,8-11,15H2,1-2H3,(H,25,31)(H,27,32);2-6,11-13H,7-10,14H2,1H3,(H,25,31)(H,27,32)
InChIKeyKNJAUDFIFXPMJC-UHFFFAOYSA-N
MW3257.76 g/mol
LogP17.94
Rot. Bonds36

About 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 159184901) has the molecular formula C173H192BrN43O15S2 and a molecular weight of 3257.76 g/mol. Its IUPAC name is 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
PubChem CID159184901
Molecular FormulaC173H192BrN43O15S2
Molecular Weight3257.76 g/mol
Exact Mass3254.42
IUPAC Name3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
SMILESCCc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.CCc1cc(C(=O)NC)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(NC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(OC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(SC)c1.CSc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
InChIInChI=1S/C27H32N6O2.C26H30N6O2S.C25H28N6O2.C24H27N7O2.C24H26N6O3.C24H26N6O2S.C23H23BrN6O2/c1-4-20-15-21(26(34)29-18(2)3)7-8-23(20)32-12-10-31(11-13-32)17-19-14-22-25(28-16-19)24-6-5-9-33(24)27(35)30-22;1-17(2)28-25(33)19-6-7-21(23(14-19)35-3)31-11-9-30(10-12-31)16-18-13-20-24(27-15-18)22-5-4-8-32(22)26(34)29-20;1-3-18-14-19(24(32)26-2)6-7-21(18)30-11-9-29(10-12-30)16-17-13-20-23(27-15-17)22-5-4-8-31(22)25(33)28-20;1-25-18-13-17(23(32)26-2)5-6-20(18)30-10-8-29(9-11-30)15-16-12-19-22(27-14-16)21-4-3-7-31(21)24(33)28-19;2*1-25-23(31)17-5-6-19(21(13-17)33-2)29-10-8-28(9-11-29)15-16-12-18-22(26-14-16)20-4-3-7-30(20)24(32)27-18;1-25-22(31)16-4-5-19(17(24)12-16)29-9-7-28(8-10-29)14-15-11-18-21(26-13-15)20-3-2-6-30(20)23(32)27-18/h5-9,14-16,18H,4,10-13,17H2,1-3H3,(H,29,34)(H,30,35);4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33);3-7,12-14,25H,8-11,15H2,1-2H3,(H,26,32)(H,28,33);2*3-7,12-14H,8-11,15H2,1-2H3,(H,25,31)(H,27,32);2-6,11-13H,7-10,14H2,1H3,(H,25,31)(H,27,32)
InChIKeyKNJAUDFIFXPMJC-UHFFFAOYSA-N
XLogP17.94
TPSA621.44 Ų
H-Bond Donors15
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003257.76
LogP ≤ 517.94
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1046

Analyze 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (CID 159184901) is 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is CCc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.CCc1cc(C(=O)NC)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(NC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(OC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(SC)c1.CSc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.
What is the InChIKey of 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is KNJAUDFIFXPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C26H30N6O2S.C25H28N6O2.C24H27N7O2.C24H26N6O3.C24H26N6O2S.C23H23BrN6O2/c1-4-20-15-21(26(34)29-18(2)3)7-8-23(20)32-12-10-31(11-13-32)17-19-14-22-25(28-16-19)24-6-5-9-33(24)27(35)30-22;1-17(2)28-25(33)19-6-7-21(23(14-19)35-3)31-11-9-30(10-12-31)16-18-13-20-24(27-15-18)22-5-4-8-32(22)26(34)29-20;1-3-18-14-19(24(32)26-2)6-7-21(18)30-11-9-29(10-12-30)16-17-13-20-23(27-15-17)22-5-4-8-31(22)25(33)28-20;1-25-18-13-17(23(32)26-2)5-6-20(18)30-10-8-29(9-11-30)15-16-12-19-22(27-14-16)21-4-3-7-31(21)24(33)28-19;2*1-25-23(31)17-5-6-19(21(13-17)33-2)29-10-8-28(9-11-29)15-16-12-18-22(26-14-16)20-4-3-7-30(20)24(32)27-18;1-25-22(31)16-4-5-19(17(24)12-16)29-9-7-28(8-10-29)14-15-11-18-21(26-13-15)20-3-2-6-30(20)23(32)27-18/h5-9,14-16,18H,4,10-13,17H2,1-3H3,(H,29,34)(H,30,35);4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33);3-7,12-14,25H,8-11,15H2,1-2H3,(H,26,32)(H,28,33);2*3-7,12-14H,8-11,15H2,1-2H3,(H,25,31)(H,27,32);2-6,11-13H,7-10,14H2,1H3,(H,25,31)(H,27,32).
What are the key properties of 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 3257.76 g/mol, XLogP of 17.94, 36 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-ethyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-methyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 159184901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).