1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

C32H34N6O2 — CID 146177297

IUPAC1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2
InChIInChI=1S/C32H34N6O2/c1-5-9-26(39)38-24-18-25(37(19-24)20(2)3)28(38)31-35-27(29-30(33)34-16-17-36(29)31)21-12-14-23(15-13-21)32(4,40)22-10-7-6-8-11-22/h6-8,10-17,20,24-25,28,40H,18-19H2,1-4H3,(H2,33,34)/t24?,25-,28?,32?/m0/s1
InChIKeyAMXBZCBZLIFWGR-ZMWVYXRASA-N
MW534.66 g/mol
LogP3.99
Rot. Bonds5

About 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 146177297) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
PubChem CID146177297
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2
InChIInChI=1S/C32H34N6O2/c1-5-9-26(39)38-24-18-25(37(19-24)20(2)3)28(38)31-35-27(29-30(33)34-16-17-36(29)31)21-12-14-23(15-13-21)32(4,40)22-10-7-6-8-11-22/h6-8,10-17,20,24-25,28,40H,18-19H2,1-4H3,(H2,33,34)/t24?,25-,28?,32?/m0/s1
InChIKeyAMXBZCBZLIFWGR-ZMWVYXRASA-N
XLogP3.99
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 146177297) is 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is CC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
The InChIKey is AMXBZCBZLIFWGR-ZMWVYXRASA-N. The full InChI is InChI=1S/C32H34N6O2/c1-5-9-26(39)38-24-18-25(37(19-24)20(2)3)28(38)31-35-27(29-30(33)34-16-17-36(29)31)21-12-14-23(15-13-21)32(4,40)22-10-7-6-8-11-22/h6-8,10-17,20,24-25,28,40H,18-19H2,1-4H3,(H2,33,34)/t24?,25-,28?,32?/m0/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]-5-propan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 534.66 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 146177297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).