1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one

C31H31N5O2 — CID 146177293

IUPAC1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC2CCCC2C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C31H31N5O2/c1-3-8-25(37)36-19-21-9-7-12-24(21)27(36)30-34-26(28-29(32)33-17-18-35(28)30)20-13-15-23(16-14-20)31(2,38)22-10-5-4-6-11-22/h4-6,10-11,13-18,21,24,27,38H,7,9,12,19H2,1-2H3,(H2,32,33)
InChIKeyDAMQETAFZBXZBL-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.56
Rot. Bonds4

About 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one (PubChem CID 146177293) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one
PubChem CID146177293
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC2CCCC2C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C31H31N5O2/c1-3-8-25(37)36-19-21-9-7-12-24(21)27(36)30-34-26(28-29(32)33-17-18-35(28)30)20-13-15-23(16-14-20)31(2,38)22-10-5-4-6-11-22/h4-6,10-11,13-18,21,24,27,38H,7,9,12,19H2,1-2H3,(H2,32,33)
InChIKeyDAMQETAFZBXZBL-UHFFFAOYSA-N
XLogP4.56
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one (CID 146177293) is 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one is CC#CC(=O)N1CC2CCCC2C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one?
The InChIKey is DAMQETAFZBXZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-3-8-25(37)36-19-21-9-7-12-24(21)27(36)30-34-26(28-29(32)33-17-18-35(28)30)20-13-15-23(16-14-20)31(2,38)22-10-5-4-6-11-22/h4-6,10-11,13-18,21,24,27,38H,7,9,12,19H2,1-2H3,(H2,32,33).
What are the key properties of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one has a molecular weight of 505.62 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one is sourced from PubChem (CID 146177293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).