(2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide

C104H118F3N25O7 — CID 159308744

About (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide

(2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide (PubChem CID 159308744) has the molecular formula C104H118F3N25O7 and a molecular weight of 1887.25 g/mol. Its IUPAC name is (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide.

Molecular Properties

• Compound Name: (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
• PubChem CID: 159308744
• Molecular Formula: C104H118F3N25O7
• Molecular Weight: 1887.25 g/mol
• Exact Mass: 1885.96
• IUPAC Name: (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
• SMILES: CC(=O)c1ccc(CCNC2=C(/C(N)=N/c3ccccc3)C(=O)N(C)C3=N[C@@H]4CCC[C@@H]4N32)cc1.CC(CN(C)C)Cn1nc(Nc2ccccc2)c2c1N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.CN1C(=O)C(/C(N)=N/c2ccccc2)=C(NCc2ccc(C(=O)C(C)(F)F)c(F)c2)N2C1=N[C@@H]1CCC[C@@H]12.[H]/N=c1/c(=C(\NCCc2ccc(C(C)=O)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
• InChI: InChI=1S/C27H27F3N6O2.2C27H30N6O2.C23H31N7O/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-32-24-21(23(31)33-16-7-4-3-5-8-16)25(38)35(2)26-34-19-9-6-10-20(19)36(24)26;1-17(34)19-13-11-18(12-14-19)15-16-29-25(30-20-7-4-3-5-8-20)23-24(28)33-22-10-6-9-21(22)31-27(33)32(2)26(23)35;1-17(34)19-13-11-18(12-14-19)15-16-29-25-23(24(28)30-20-7-4-3-5-8-20)26(35)32(2)27-31-21-9-6-10-22(21)33(25)27;1-15(13-27(2)3)14-29-21-19(20(26-29)24-16-9-6-5-7-10-16)22(31)28(4)23-25-17-11-8-12-18(17)30(21)23/h3-5,7-8,11-13,19-20,32H,6,9-10,14H2,1-2H3,(H2,31,33);3-5,7-8,11-14,21-22,28-30H,6,9-10,15-16H2,1-2H3;3-5,7-8,11-14,21-22,29H,6,9-10,15-16H2,1-2H3,(H2,28,30);5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,24,26)/b;25-23-,28-24-;;/t19-,20+;2*21-,22+;15?,17-,18+/m1111/s1
• InChIKey: LCGKWQXTJNLDMN-RKUXSGFRSA-N
• XLogP: 11.32
• TPSA: 380.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.25
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

The IUPAC name of (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide (CID 159308744) is (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide.

What is the SMILES notation for (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

The canonical SMILES for (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide is CC(=O)c1ccc(CCNC2=C(/C(N)=N/c3ccccc3)C(=O)N(C)C3=N[C@@H]4CCC[C@@H]4N32)cc1.CC(CN(C)C)Cn1nc(Nc2ccccc2)c2c1N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.CN1C(=O)C(/C(N)=N/c2ccccc2)=C(NCc2ccc(C(=O)C(C)(F)F)c(F)c2)N2C1=N[C@@H]1CCC[C@@H]12.[H]/N=c1/c(=C(\NCCc2ccc(C(C)=O)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.

What is the InChIKey of (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

The InChIKey is LCGKWQXTJNLDMN-RKUXSGFRSA-N. The full InChI is InChI=1S/C27H27F3N6O2.2C27H30N6O2.C23H31N7O/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-32-24-21(23(31)33-16-7-4-3-5-8-16)25(38)35(2)26-34-19-9-6-10-20(19)36(24)26;1-17(34)19-13-11-18(12-14-19)15-16-29-25(30-20-7-4-3-5-8-20)23-24(28)33-22-10-6-9-21(22)31-27(33)32(2)26(23)35;1-17(34)19-13-11-18(12-14-19)15-16-29-25-23(24(28)30-20-7-4-3-5-8-20)26(35)32(2)27-31-21-9-6-10-22(21)33(25)27;1-15(13-27(2)3)14-29-21-19(20(26-29)24-16-9-6-5-7-10-16)22(31)28(4)23-25-17-11-8-12-18(17)30(21)23/h3-5,7-8,11-13,19-20,32H,6,9-10,14H2,1-2H3,(H2,31,33);3-5,7-8,11-14,21-22,28-30H,6,9-10,15-16H2,1-2H3;3-5,7-8,11-14,21-22,29H,6,9-10,15-16H2,1-2H3,(H2,28,30);5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,24,26)/b;25-23-,28-24-;;/t19-,20+;2*21-,22+;15?,17-,18+/m1111/s1.

What are the key properties of (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

(2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide has a molecular weight of 1887.25 g/mol, XLogP of 11.32, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,11Z)-11-[[2-(4-acetylphenyl)ethylamino]-anilinomethylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R)-12-[2-(4-acetylphenyl)ethylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R)-12-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methylamino]-9-methyl-10-oxo-N'-phenyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide is sourced from PubChem (CID 159308744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).