1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C108H98N22O10 — CID 158172716

About 1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 158172716) has the molecular formula C108H98N22O10 and a molecular weight of 1864.12 g/mol. Its IUPAC name is 1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 158172716
• Molecular Formula: C108H98N22O10
• Molecular Weight: 1864.12 g/mol
• Exact Mass: 1862.78
• IUPAC Name: 1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc4ccccc4)cc3)c3c(N)nccn13)COC2.C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.CC#CC(=O)N1C(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C[C@H]1CN2.CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2
• InChI: InChI=1S/C28H25N5O3.C27H24N6O2.C27H25N5O3.C26H24N6O2/c1-2-6-23(34)33-20-13-14-28(33,18-35-17-20)27-31-24(25-26(29)30-15-16-32(25)27)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21;1-2-6-22(34)33-18-15-21(30-16-18)24(33)27-31-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19;1-2-22(33)32-19-12-13-27(32,17-34-16-19)26-30-23(24-25(28)29-14-15-31(24)26)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20;1-2-21(33)32-17-14-20(29-15-17)23(32)26-30-22(24-25(27)28-12-13-31(24)26)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h3-5,7-12,15-16,20H,13-14,17-18H2,1H3,(H2,29,30);3-5,7-14,18,21,24,30H,15-16H2,1H3,(H2,28,29);2-11,14-15,19H,1,12-13,16-17H2,(H2,28,29);2-13,17,20,23,29H,1,14-15H2,(H2,27,28)/t;18-,21-,24?;;17?,20-,23?/m.0.0/s1
• InChIKey: FXQMRNGAHLKMGU-FLXCHNRCSA-N
• XLogP: 15.16
• TPSA: 385.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1864.12
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	6
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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 158172716) is 1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc4ccccc4)cc3)c3c(N)nccn13)COC2.C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.CC#CC(=O)N1C(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C[C@H]1CN2.CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2.

What is the InChIKey of 1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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 FXQMRNGAHLKMGU-FLXCHNRCSA-N. The full InChI is InChI=1S/C28H25N5O3.C27H24N6O2.C27H25N5O3.C26H24N6O2/c1-2-6-23(34)33-20-13-14-28(33,18-35-17-20)27-31-24(25-26(29)30-15-16-32(25)27)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21;1-2-6-22(34)33-18-15-21(30-16-18)24(33)27-31-23(25-26(28)29-13-14-32(25)27)17-9-11-20(12-10-17)35-19-7-4-3-5-8-19;1-2-22(33)32-19-12-13-27(32,17-34-16-19)26-30-23(24-25(28)29-14-15-31(24)26)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20;1-2-21(33)32-17-14-20(29-15-17)23(32)26-30-22(24-25(27)28-12-13-31(24)26)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h3-5,7-12,15-16,20H,13-14,17-18H2,1H3,(H2,29,30);3-5,7-14,18,21,24,30H,15-16H2,1H3,(H2,28,29);2-11,14-15,19H,1,12-13,16-17H2,(H2,28,29);2-13,17,20,23,29H,1,14-15H2,(H2,27,28)/t;18-,21-,24?;;17?,20-,23?/m.0.0/s1.

What are the key properties of 1-[(1S,4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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 1864.12 g/mol, XLogP of 15.16, 18 rotatable bonds, 6 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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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 158172716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).