3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide

C151H171FN38O13S — CID 158488268

IUPAC3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide
SMILESCCc1cc(C(=O)NC)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cc(C)cc32)CC1.CNC(=O)c1cc(C)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(N(C)C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(NC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(OC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(SC)c1
InChIInChI=1S/C26H31N7O2.C26H30N6O2.C25H29N7O2.C25H28N6O3.C25H28N6O2S.C24H25FN6O2/c1-17-11-23-24-20(29-26(35)33(23)15-17)12-18(14-28-24)16-31-7-9-32(10-8-31)21-6-5-19(25(34)27-2)13-22(21)30(3)4;1-4-19-13-20(25(33)27-3)5-6-22(19)31-9-7-30(8-10-31)16-18-12-21-24(28-14-18)23-11-17(2)15-32(23)26(34)29-21;1-16-10-22-23-20(29-25(34)32(22)14-16)11-17(13-28-23)15-30-6-8-31(9-7-30)21-5-4-18(24(33)27-3)12-19(21)26-2;2*1-16-10-21-23-19(28-25(33)31(21)14-16)11-17(13-27-23)15-29-6-8-30(9-7-29)20-5-4-18(24(32)26-2)12-22(20)34-3;1-15-10-17(23(32)26-2)12-18(25)22(15)30-8-6-29(7-9-30)14-16-11-19-21(27-13-16)20-4-3-5-31(20)24(33)28-19/h5-6,11-15H,7-10,16H2,1-4H3,(H,27,34)(H,29,35);5-6,11-15H,4,7-10,16H2,1-3H3,(H,27,33)(H,29,34);4-5,10-14,26H,6-9,15H2,1-3H3,(H,27,33)(H,29,34);2*4-5,10-14H,6-9,15H2,1-3H3,(H,26,32)(H,28,33);3-5,10-13H,6-9,14H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyHIJISRSRQKALJE-UHFFFAOYSA-N
MW2777.35 g/mol
LogP14.54
Rot. Bonds29

About 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide

3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide (PubChem CID 158488268) has the molecular formula C151H171FN38O13S and a molecular weight of 2777.35 g/mol. Its IUPAC name is 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide
PubChem CID158488268
Molecular FormulaC151H171FN38O13S
Molecular Weight2777.35 g/mol
Exact Mass2775.36
IUPAC Name3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide
SMILESCCc1cc(C(=O)NC)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cc(C)cc32)CC1.CNC(=O)c1cc(C)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(N(C)C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(NC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(OC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(SC)c1
InChIInChI=1S/C26H31N7O2.C26H30N6O2.C25H29N7O2.C25H28N6O3.C25H28N6O2S.C24H25FN6O2/c1-17-11-23-24-20(29-26(35)33(23)15-17)12-18(14-28-24)16-31-7-9-32(10-8-31)21-6-5-19(25(34)27-2)13-22(21)30(3)4;1-4-19-13-20(25(33)27-3)5-6-22(19)31-9-7-30(8-10-31)16-18-12-21-24(28-14-18)23-11-17(2)15-32(23)26(34)29-21;1-16-10-22-23-20(29-25(34)32(22)14-16)11-17(13-28-23)15-30-6-8-31(9-7-30)21-5-4-18(24(33)27-3)12-19(21)26-2;2*1-16-10-21-23-19(28-25(33)31(21)14-16)11-17(13-27-23)15-29-6-8-30(9-7-29)20-5-4-18(24(32)26-2)12-22(20)34-3;1-15-10-17(23(32)26-2)12-18(25)22(15)30-8-6-29(7-9-30)14-16-11-19-21(27-13-16)20-4-3-5-31(20)24(33)28-19/h5-6,11-15H,7-10,16H2,1-4H3,(H,27,34)(H,29,35);5-6,11-15H,4,7-10,16H2,1-3H3,(H,27,33)(H,29,34);4-5,10-14,26H,6-9,15H2,1-3H3,(H,27,33)(H,29,34);2*4-5,10-14H,6-9,15H2,1-3H3,(H,26,32)(H,28,33);3-5,10-13H,6-9,14H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyHIJISRSRQKALJE-UHFFFAOYSA-N
XLogP14.54
TPSA538.94 Ų
H-Bond Donors13
H-Bond Acceptors40
Rotatable Bonds29
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002777.35
LogP ≤ 514.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1040

Analyze 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide?
The IUPAC name of 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide (CID 158488268) is 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide.
What is the SMILES notation for 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide?
The canonical SMILES for 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide is CCc1cc(C(=O)NC)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cc(C)cc32)CC1.CNC(=O)c1cc(C)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(N(C)C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(NC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(OC)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cc(C)cc43)CC2)c(SC)c1.
What is the InChIKey of 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide?
The InChIKey is HIJISRSRQKALJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2.C26H30N6O2.C25H29N7O2.C25H28N6O3.C25H28N6O2S.C24H25FN6O2/c1-17-11-23-24-20(29-26(35)33(23)15-17)12-18(14-28-24)16-31-7-9-32(10-8-31)21-6-5-19(25(34)27-2)13-22(21)30(3)4;1-4-19-13-20(25(33)27-3)5-6-22(19)31-9-7-30(8-10-31)16-18-12-21-24(28-14-18)23-11-17(2)15-32(23)26(34)29-21;1-16-10-22-23-20(29-25(34)32(22)14-16)11-17(13-28-23)15-30-6-8-31(9-7-30)21-5-4-18(24(33)27-3)12-19(21)26-2;2*1-16-10-21-23-19(28-25(33)31(21)14-16)11-17(13-27-23)15-29-6-8-30(9-7-29)20-5-4-18(24(32)26-2)12-22(20)34-3;1-15-10-17(23(32)26-2)12-18(25)22(15)30-8-6-29(7-9-30)14-16-11-19-21(27-13-16)20-4-3-5-31(20)24(33)28-19/h5-6,11-15H,7-10,16H2,1-4H3,(H,27,34)(H,29,35);5-6,11-15H,4,7-10,16H2,1-3H3,(H,27,33)(H,29,34);4-5,10-14,26H,6-9,15H2,1-3H3,(H,27,33)(H,29,34);2*4-5,10-14H,6-9,15H2,1-3H3,(H,26,32)(H,28,33);3-5,10-13H,6-9,14H2,1-2H3,(H,26,32)(H,28,33).
What are the key properties of 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide?
3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide has a molecular weight of 2777.35 g/mol, XLogP of 14.54, 29 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-fluoro-N,5-dimethyl-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-methoxy-N-methyl-4-[4-[(4-methyl-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-[(4-methyl-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-4-[4-[(4-methyl-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]-3-methylsulfanylbenzamide is sourced from PubChem (CID 158488268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).