(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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

C105H118F3N25O6 — CID 162095977

About (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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

(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 162095977) has the molecular formula C105H118F3N25O6 and a molecular weight of 1883.26 g/mol. Its IUPAC name is (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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: (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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: 162095977
• Molecular Formula: C105H118F3N25O6
• Molecular Weight: 1883.26 g/mol
• Exact Mass: 1881.96
• IUPAC Name: (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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(CCn2nc(Nc3ccccc3)c3c2N2C(=N[C@@H]4CCC[C@@H]42)N(C)C3=O)cc1.CC(CN(C)C)Cn1nc(Nc2ccccc2)c2c1N1C(=N[C@@H]3CCCC31)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)C)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
• InChI: InChI=1S/C28H32N6O.C27H27F3N6O2.C27H28N6O2.C23H31N7O/c1-18(2)20-14-12-19(13-15-20)16-17-30-26(31-21-8-5-4-6-9-21)24-25(29)34-23-11-7-10-22(23)32-28(34)33(3)27(24)35;1-27(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)15-16-32-25-23(24(30-32)28-20-7-4-3-5-8-20)26(35)31(2)27-29-21-9-6-10-22(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/h4-6,8-9,12-15,22-23,29-31H,1,7,10-11,16-17H2,2-3H3;3-5,7-8,11-13,19-20,32H,6,9-10,14H2,1-2H3,(H2,31,33);3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3,(H,28,30);5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,24,26)/b26-24-,29-25-;;;/t22-,23+;19-,20+;21-,22+;15?,17-,18?/m1111/s1
• InChIKey: ZEGCMFCRUHZBIU-NEPPIRDESA-N
• XLogP: 13.42
• TPSA: 342.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.26
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	7
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 (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 162095977) is (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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(CCn2nc(Nc3ccccc3)c3c2N2C(=N[C@@H]4CCC[C@@H]42)N(C)C3=O)cc1.CC(CN(C)C)Cn1nc(Nc2ccccc2)c2c1N1C(=N[C@@H]3CCCC31)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)C)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.

What is the InChIKey of (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 ZEGCMFCRUHZBIU-NEPPIRDESA-N. The full InChI is InChI=1S/C28H32N6O.C27H27F3N6O2.C27H28N6O2.C23H31N7O/c1-18(2)20-14-12-19(13-15-20)16-17-30-26(31-21-8-5-4-6-9-21)24-25(29)34-23-11-7-10-22(23)32-28(34)33(3)27(24)35;1-27(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)15-16-32-25-23(24(30-32)28-20-7-4-3-5-8-20)26(35)31(2)27-29-21-9-6-10-22(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/h4-6,8-9,12-15,22-23,29-31H,1,7,10-11,16-17H2,2-3H3;3-5,7-8,11-13,19-20,32H,6,9-10,14H2,1-2H3,(H2,31,33);3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3,(H,28,30);5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,24,26)/b26-24-,29-25-;;;/t22-,23+;19-,20+;21-,22+;15?,17-,18?/m1111/s1.

What are the key properties of (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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?

(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 1883.26 g/mol, XLogP of 13.42, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R)-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,11Z)-11-[anilino-[2-(4-prop-1-en-2-ylphenyl)ethylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 162095977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).