methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate

C25H29N3O4 — CID 123439429

IUPACmethyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cnc2nc(-c3ccccc3)c(CCCCC3OC3OC(C)(C)C)nc2c1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24-20(31-24)13-9-8-12-18-21(16-10-6-5-7-11-16)28-22-19(27-18)14-17(15-26-22)23(29)30-4/h5-7,10-11,14-15,20,24H,8-9,12-13H2,1-4H3
InChIKeyICBHZHRCZPCYMV-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.73
Rot. Bonds8

About methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate

methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate (PubChem CID 123439429) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate
PubChem CID123439429
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namemethyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1cnc2nc(-c3ccccc3)c(CCCCC3OC3OC(C)(C)C)nc2c1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24-20(31-24)13-9-8-12-18-21(16-10-6-5-7-11-16)28-22-19(27-18)14-17(15-26-22)23(29)30-4/h5-7,10-11,14-15,20,24H,8-9,12-13H2,1-4H3
InChIKeyICBHZHRCZPCYMV-UHFFFAOYSA-N
XLogP4.73
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate (CID 123439429) is methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cnc2nc(-c3ccccc3)c(CCCCC3OC3OC(C)(C)C)nc2c1.
What is the InChIKey of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate?
The InChIKey is ICBHZHRCZPCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)32-24-20(31-24)13-9-8-12-18-21(16-10-6-5-7-11-16)28-22-19(27-18)14-17(15-26-22)23(29)30-4/h5-7,10-11,14-15,20,24H,8-9,12-13H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate?
methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]butyl]-3-phenylpyrido[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 123439429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).