methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate

C21H22N4O4 — CID 154732933

IUPACmethyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C[C@H](Oc2nccn3ccnc23)CC[C@H]1C
InChIInChI=1S/C21H22N4O4/c1-14-7-8-15(29-19-18-22-9-11-24(18)12-10-23-19)13-25(14)20(26)16-5-3-4-6-17(16)21(27)28-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyFHZTYHNAIWVNBX-HUUCEWRRSA-N
MW394.43 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate

methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate (PubChem CID 154732933) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate
PubChem CID154732933
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namemethyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C[C@H](Oc2nccn3ccnc23)CC[C@H]1C
InChIInChI=1S/C21H22N4O4/c1-14-7-8-15(29-19-18-22-9-11-24(18)12-10-23-19)13-25(14)20(26)16-5-3-4-6-17(16)21(27)28-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyFHZTYHNAIWVNBX-HUUCEWRRSA-N
XLogP2.59
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate (CID 154732933) is methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1C[C@H](Oc2nccn3ccnc23)CC[C@H]1C.
What is the InChIKey of methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate?
The InChIKey is FHZTYHNAIWVNBX-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-7-8-15(29-19-18-22-9-11-24(18)12-10-23-19)13-25(14)20(26)16-5-3-4-6-17(16)21(27)28-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate?
methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate has a molecular weight of 394.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 154732933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).