C116H112N20O8 — CID 159605022
1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one (PubChem CID 159605022) has the molecular formula C116H112N20O8 and a molecular weight of 1914.30 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one.
| Compound Name | 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 159605022 |
| Molecular Formula | C116H112N20O8 |
| Molecular Weight | 1914.30 g/mol |
| Exact Mass | 1912.90 |
| IUPAC Name | 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one;1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21.C=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.CC#CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12 |
| InChI | InChI=1S/C30H29N5O2.C29H29N5O2.C29H27N5O2.C28H27N5O2/c1-3-7-24(36)35-23-15-12-20(18-23)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-10-13-22(14-11-19)30(2,37)21-8-5-4-6-9-21;1-3-23(35)34-22-14-11-19(17-22)25(34)28-32-24(26-27(30)31-15-16-33(26)28)18-9-12-21(13-10-18)29(2,36)20-7-5-4-6-8-20;1-3-7-24(35)34-22-16-19(22)17-23(34)28-32-25(26-27(30)31-14-15-33(26)28)18-10-12-21(13-11-18)29(2,36)20-8-5-4-6-9-20;1-3-23(34)33-21-15-18(21)16-22(33)27-31-24(25-26(29)30-13-14-32(25)27)17-9-11-20(12-10-17)28(2,35)19-7-5-4-6-8-19/h4-6,8-11,13-14,16-17,20,23,26,37H,12,15,18H2,1-2H3,(H2,31,32);3-10,12-13,15-16,19,22,25,36H,1,11,14,17H2,2H3,(H2,30,31);4-6,8-15,19,22-23,36H,16-17H2,1-2H3,(H2,30,31);3-14,18,21-22,35H,1,15-16H2,2H3,(H2,29,30)/t20-,23?,26?,30?;19-,22?,25?,29?;;/m00../s1 |
| InChIKey | MLYWQFJGTJRZMC-FPPDCHRQSA-N |
| XLogP | 16.78 |
| TPSA | 387.00 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1914.30 |
| LogP ≤ 5 | 16.78 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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