methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate

C18H25N3O5 — CID 101498575

IUPACmethyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(NC2CCC2)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-15(23)11-21-13(8-9-14(22)25-4)10-19-16(17(21)24)20-12-6-5-7-12/h8-10,12H,5-7,11H2,1-4H3,(H,19,20)/b9-8+
InChIKeyYWSGVKLOOGZSCI-CMDGGOBGSA-N
MW363.41 g/mol
LogP1.74
Rot. Bonds6

About methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate (PubChem CID 101498575) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate
PubChem CID101498575
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(NC2CCC2)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-15(23)11-21-13(8-9-14(22)25-4)10-19-16(17(21)24)20-12-6-5-7-12/h8-10,12H,5-7,11H2,1-4H3,(H,19,20)/b9-8+
InChIKeyYWSGVKLOOGZSCI-CMDGGOBGSA-N
XLogP1.74
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate (CID 101498575) is methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(NC2CCC2)c(=O)n1CC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate?
The InChIKey is YWSGVKLOOGZSCI-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2,3)26-15(23)11-21-13(8-9-14(22)25-4)10-19-16(17(21)24)20-12-6-5-7-12/h8-10,12H,5-7,11H2,1-4H3,(H,19,20)/b9-8+.
What are the key properties of methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 101498575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).