[1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate

C28H33ClN4O4 — CID 123542734

IUPAC[1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESO=C(On1c(O)c2n(c1=O)CCN(CCc1ccccc1)C2)N1CCC(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN4O4/c29-24-10-8-22(9-11-24)6-7-23-13-16-31(17-14-23)28(36)37-33-26(34)25-20-30(18-19-32(25)27(33)35)15-12-21-4-2-1-3-5-21/h1-5,8-11,23,34H,6-7,12-20H2
InChIKeyZWWZVYXTDJOVEF-UHFFFAOYSA-N
MW525.05 g/mol
LogP3.96
Rot. Bonds7

About [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate

[1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 123542734) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID123542734
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Name[1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate
SMILESO=C(On1c(O)c2n(c1=O)CCN(CCc1ccccc1)C2)N1CCC(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN4O4/c29-24-10-8-22(9-11-24)6-7-23-13-16-31(17-14-23)28(36)37-33-26(34)25-20-30(18-19-32(25)27(33)35)15-12-21-4-2-1-3-5-21/h1-5,8-11,23,34H,6-7,12-20H2
InChIKeyZWWZVYXTDJOVEF-UHFFFAOYSA-N
XLogP3.96
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate (CID 123542734) is [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate is O=C(On1c(O)c2n(c1=O)CCN(CCc1ccccc1)C2)N1CCC(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is ZWWZVYXTDJOVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c29-24-10-8-22(9-11-24)6-7-23-13-16-31(17-14-23)28(36)37-33-26(34)25-20-30(18-19-32(25)27(33)35)15-12-21-4-2-1-3-5-21/h1-5,8-11,23,34H,6-7,12-20H2.
What are the key properties of [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate?
[1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 525.05 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-oxo-7-(2-phenylethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123542734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).