(11R,15S)-5-anilino-4-[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-(cyclohexylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[2-(4-prop-1-en-2-ylphenyl)ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
C139H142BrF3N32O6 — CID 159640387
Data last refreshed: (MolForge compound catalog, from PubChem)
About (11R,15S)-5-anilino-4-[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-(cyclohexylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[2-(4-prop-1-en-2-ylphenyl)ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
(11R,15S)-5-anilino-4-[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-(cyclohexylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[2-(4-prop-1-en-2-ylphenyl)ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 159640387) has the molecular formula C139H142BrF3N32O6 and a molecular weight of 2493.78 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-(cyclohexylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[2-(4-prop-1-en-2-ylphenyl)ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
Molecular Properties
| Compound Name | (11R,15S)-5-anilino-4-[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-(cyclohexylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[2-(4-prop-1-en-2-ylphenyl)ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one |
|---|---|
| PubChem CID | 159640387 |
| Molecular Formula | C139H142BrF3N32O6 |
| Molecular Weight | 2493.78 g/mol |
| Exact Mass | 2491.09 |
| IUPAC Name | (11R,15S)-5-anilino-4-[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-(cyclohexylmethyl)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[2-(4-prop-1-en-2-ylphenyl)ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one |
| SMILES | C=C(C)c1ccc(CCn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(Nc3ccccc3)nn(CC3CCCCC3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(-c2ccc(C(Br)n3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1 |
| InChI | InChI=1S/C30H28BrN7O.C30H29N7O.C28H30N6O.C27H25F3N6O2.C24H30N6O/c1-18-11-16-22(32-17-18)19-12-14-20(15-13-19)26(31)38-27(33-21-7-4-3-5-8-21)25-28(35-38)37-24-10-6-9-23(24)34-30(37)36(2)29(25)39;1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-36-27(32-22-9-4-3-5-10-22)26-28(34-36)37-25-13-7-12-24(25)33-30(37)35(2)29(26)38;1-18(2)20-14-12-19(13-15-20)16-17-33-25(29-21-8-5-4-6-9-21)24-26(31-33)34-23-11-7-10-22(23)30-28(34)32(3)27(24)35;1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-35-23(31-16-7-4-3-5-8-16)21-24(33-35)36-20-10-6-9-19(20)32-26(36)34(2)25(21)38;1-28-23(31)20-21(25-17-11-6-3-7-12-17)27-29(15-16-9-4-2-5-10-16)22(20)30-19-14-8-13-18(19)26-24(28)30/h3-5,7-8,11-17,23-24,26,33H,6,9-10H2,1-2H3;3-6,8-11,14-17,24-25,32H,7,12-13,18H2,1-2H3;4-6,8-9,12-15,22-23,29H,1,7,10-11,16-17H2,2-3H3;3-5,7-8,11-13,19-20,31H,6,9-10,14H2,1-2H3;3,6-7,11-12,16,18-19H,2,4-5,8-10,13-15H2,1H3,(H,25,27)/t23-,24+,26?;24-,25+;22-,23+;19-,20+;18-,19+/m11111/s1 |
| InChIKey | MQGVTJKFVPYJMK-BVAUPVQJSA-N |
| XLogP | 25.66 |
| TPSA | 371.65 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 181 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2493.78 |
| LogP ≤ 5 | 25.66 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 159640387 — identifiers, structure, computed properties (public domain)
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