1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C116H114N22O10 — CID 157191785

About 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 157191785) has the molecular formula C116H114N22O10 and a molecular weight of 1976.33 g/mol. Its IUPAC name is 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 157191785
• Molecular Formula: C116H114N22O10
• Molecular Weight: 1976.33 g/mol
• Exact Mass: 1974.91
• IUPAC Name: 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2.C=CC(=O)N1C2CN[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)[C@@H]2C[C@H]1CN2.CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2
• InChI: InChI=1S/C30H29N5O3.C29H28N6O2.C29H29N5O3.C28H28N6O2/c1-3-7-24(36)35-23-14-15-30(35,19-38-18-23)28-33-25(26-27(31)32-16-17-34(26)28)20-10-12-22(13-11-20)29(2,37)21-8-5-4-6-9-21;1-3-7-23(36)35-21-16-22(32-17-21)25(35)28-33-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-5-4-6-9-19;1-3-23(35)34-22-13-14-29(34,18-37-17-22)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20;1-3-22(35)34-20-15-21(31-16-20)24(34)27-32-23(25-26(29)30-13-14-33(25)27)17-9-11-19(12-10-17)28(2,36)18-7-5-4-6-8-18/h4-6,8-13,16-17,23,37H,14-15,18-19H2,1-2H3,(H2,31,32);4-6,8-15,21-22,25,32,37H,16-17H2,1-2H3,(H2,30,31);3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31);3-14,20-21,24,31,36H,1,15-16H2,2H3,(H2,29,30)/t;21-,22-,25?,29?;;20?,21-,24?,28?/m.0.0/s1
• InChIKey: APTYGCABSUWXEN-YEVLJLQGSA-N
• XLogP: 13.02
• TPSA: 429.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1976.33
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 157191785) is 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2.C=CC(=O)N1C2CN[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)[C@@H]2C[C@H]1CN2.CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2.

What is the InChIKey of 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is APTYGCABSUWXEN-YEVLJLQGSA-N. The full InChI is InChI=1S/C30H29N5O3.C29H28N6O2.C29H29N5O3.C28H28N6O2/c1-3-7-24(36)35-23-14-15-30(35,19-38-18-23)28-33-25(26-27(31)32-16-17-34(26)28)20-10-12-22(13-11-20)29(2,37)21-8-5-4-6-9-21;1-3-7-23(36)35-21-16-22(32-17-21)25(35)28-33-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-5-4-6-9-19;1-3-23(35)34-22-13-14-29(34,18-37-17-22)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20;1-3-22(35)34-20-15-21(31-16-20)24(34)27-32-23(25-26(29)30-13-14-33(25)27)17-9-11-19(12-10-17)28(2,36)18-7-5-4-6-8-18/h4-6,8-13,16-17,23,37H,14-15,18-19H2,1-2H3,(H2,31,32);4-6,8-15,21-22,25,32,37H,16-17H2,1-2H3,(H2,30,31);3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31);3-14,20-21,24,31,36H,1,15-16H2,2H3,(H2,29,30)/t;21-,22-,25?,29?;;20?,21-,24?,28?/m.0.0/s1.

What are the key properties of 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 1976.33 g/mol, XLogP of 13.02, 18 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 157191785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).