[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C17H17N3O5 — CID 6915444

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C17H17N3O5/c1-10-8-19-13(9-18-10)17(22)25-11(2)16(21)20-12-3-4-14-15(7-12)24-6-5-23-14/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)
InChIKeyBIJNMUSGNAYOTK-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.74
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 6915444) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID6915444
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C17H17N3O5/c1-10-8-19-13(9-18-10)17(22)25-11(2)16(21)20-12-3-4-14-15(7-12)24-6-5-23-14/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)
InChIKeyBIJNMUSGNAYOTK-UHFFFAOYSA-N
XLogP1.74
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 6915444) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is BIJNMUSGNAYOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10-8-19-13(9-18-10)17(22)25-11(2)16(21)20-12-3-4-14-15(7-12)24-6-5-23-14/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 6915444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).