phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate

C21H21N3O4 — CID 155437092

IUPACphenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate
SMILESCCOc1nc(C(=O)Oc2ccccc2)cn2cc(C34COC(C)(C3)C4)nc12
InChIInChI=1S/C21H21N3O4/c1-3-26-18-17-23-16(21-11-20(2,12-21)27-13-21)10-24(17)9-15(22-18)19(25)28-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3
InChIKeyRKIXNOCMVSLWPN-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.17
Rot. Bonds5

About phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate

phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate (PubChem CID 155437092) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namephenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate
PubChem CID155437092
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namephenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate
SMILESCCOc1nc(C(=O)Oc2ccccc2)cn2cc(C34COC(C)(C3)C4)nc12
InChIInChI=1S/C21H21N3O4/c1-3-26-18-17-23-16(21-11-20(2,12-21)27-13-21)10-24(17)9-15(22-18)19(25)28-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3
InChIKeyRKIXNOCMVSLWPN-UHFFFAOYSA-N
XLogP3.17
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate (CID 155437092) is phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate is CCOc1nc(C(=O)Oc2ccccc2)cn2cc(C34COC(C)(C3)C4)nc12.
What is the InChIKey of phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is RKIXNOCMVSLWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-26-18-17-23-16(21-11-20(2,12-21)27-13-21)10-24(17)9-15(22-18)19(25)28-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3.
What are the key properties of phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate?
phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 155437092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).