dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate

C20H28ClN5O4 — CID 89389093

IUPACdibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)OCCCC)C(c2ncc3c(Cl)nccn23)C1
InChIInChI=1S/C20H28ClN5O4/c1-3-5-11-29-19(27)24-9-10-26(20(28)30-12-6-4-2)16(14-24)18-23-13-15-17(21)22-7-8-25(15)18/h7-8,13,16H,3-6,9-12,14H2,1-2H3
InChIKeyPUBNIQANHUBCFU-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.91
Rot. Bonds7

About dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate

dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate (PubChem CID 89389093) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate
PubChem CID89389093
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC Namedibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)OCCCC)C(c2ncc3c(Cl)nccn23)C1
InChIInChI=1S/C20H28ClN5O4/c1-3-5-11-29-19(27)24-9-10-26(20(28)30-12-6-4-2)16(14-24)18-23-13-15-17(21)22-7-8-25(15)18/h7-8,13,16H,3-6,9-12,14H2,1-2H3
InChIKeyPUBNIQANHUBCFU-UHFFFAOYSA-N
XLogP3.91
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 162382405
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(2-methylimidazol-1-yl)piperidine-1-carboxylate
CID 68589502
tert-butyl (2R,5R)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-5-(hydroxymethyl)morpholine-4-carboxylate
CID 121456320
benzyl (7S,9aS)-7-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
CID 90282957
butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67151235
butyl 4-(3-chloroquinoxalin-2-yl)-3-methylpiperazine-1-carboxylate
CID 91463376
3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)cyclobutan-1-one
CID 53328621
butyl 4-acetyl-2-ethylpiperazine-1-carboxylate
CID 134363066
butyl (3R)-3-methyl-4-(2-methylbutanoyl)piperazine-1-carboxylate
CID 175748721
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate?
The IUPAC name of dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate (CID 89389093) is dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate?
The canonical SMILES for dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate is CCCCOC(=O)N1CCN(C(=O)OCCCC)C(c2ncc3c(Cl)nccn23)C1.
What is the InChIKey of dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate?
The InChIKey is PUBNIQANHUBCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4/c1-3-5-11-29-19(27)24-9-10-26(20(28)30-12-6-4-2)16(14-24)18-23-13-15-17(21)22-7-8-25(15)18/h7-8,13,16H,3-6,9-12,14H2,1-2H3.
What are the key properties of dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate?
dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate has a molecular weight of 437.93 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 89389093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).