ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate

C18H24N2O4 — CID 118646787

IUPACethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(O)C2CCOCC2)n2ccncc12
InChIInChI=1S/C18H24N2O4/c1-4-24-17(21)15-12(2)16(20-8-7-19-11-14(15)20)18(3,22)13-5-9-23-10-6-13/h7-8,11,13,22H,4-6,9-10H2,1-3H3
InChIKeyPUWPKNJEXBUGEC-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds4

About ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate

ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate (PubChem CID 118646787) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate
PubChem CID118646787
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(O)C2CCOCC2)n2ccncc12
InChIInChI=1S/C18H24N2O4/c1-4-24-17(21)15-12(2)16(20-8-7-19-11-14(15)20)18(3,22)13-5-9-23-10-6-13/h7-8,11,13,22H,4-6,9-10H2,1-3H3
InChIKeyPUWPKNJEXBUGEC-UHFFFAOYSA-N
XLogP2.45
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate?
The IUPAC name of ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate (CID 118646787) is ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate.
What is the SMILES notation for ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate?
The canonical SMILES for ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate is CCOC(=O)c1c(C)c(C(C)(O)C2CCOCC2)n2ccncc12.
What is the InChIKey of ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate?
The InChIKey is PUWPKNJEXBUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-24-17(21)15-12(2)16(20-8-7-19-11-14(15)20)18(3,22)13-5-9-23-10-6-13/h7-8,11,13,22H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate?
ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118646787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).