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

C59H58N10O4 — CID 158497769

IUPAC1-[(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
SMILESC=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H29N5O2.C29H29N5O2/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/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)/t20-,23?,26?,30?;19-,22?,25?,29?/m00/s1
InChIKeyHJMSUMMOQNLTHE-PUYYDGJWSA-N
MW971.18 g/mol
LogP8.78
Rot. Bonds9

About 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-[(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 (PubChem CID 158497769) has the molecular formula C59H58N10O4 and a molecular weight of 971.18 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158497769
Molecular FormulaC59H58N10O4
Molecular Weight971.18 g/mol
Exact Mass970.46
IUPAC Name1-[(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
SMILESC=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H29N5O2.C29H29N5O2/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/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)/t20-,23?,26?,30?;19-,22?,25?,29?/m00/s1
InChIKeyHJMSUMMOQNLTHE-PUYYDGJWSA-N
XLogP8.78
TPSA193.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.18
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US10214546, Example 92
CID 121464625
US10214546, Example 93
CID 121464664
US10214546, Example 83
CID 121464674
US10214546, Example 40
CID 121464686
US10214546, Example 46
CID 121464695
US10214546, Example 59
CID 121464752
US10214546, Example 75
CID 121464755
US10214546, Example 1
CID 121456491
US10214546, Example 143
CID 121456511
US10214546, Example 23
CID 121456537
US10214546, Example 2
CID 121456545
US10214546, Example 152
CID 121464605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158497769) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 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?
The InChIKey is HJMSUMMOQNLTHE-PUYYDGJWSA-N. The full InChI is InChI=1S/C30H29N5O2.C29H29N5O2/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/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)/t20-,23?,26?,30?;19-,22?,25?,29?/m00/s1.
What are the key properties of 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-[(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 has a molecular weight of 971.18 g/mol, XLogP of 8.78, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158497769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).