7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine

C22H20N4O4 — CID 137405214

IUPAC7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ccc(C2COc3cc(Cc4c[nH]c5nccnc45)cc(OC)c3O2)cn1
InChIInChI=1S/C22H20N4O4/c1-27-16-8-13(7-15-11-26-22-20(15)23-5-6-24-22)9-17-21(16)30-18(12-29-17)14-3-4-19(28-2)25-10-14/h3-6,8-11,18H,7,12H2,1-2H3,(H,24,26)
InChIKeyMLBXATWFCSSOSH-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.47
Rot. Bonds5

About 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine

7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 137405214) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID137405214
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ccc(C2COc3cc(Cc4c[nH]c5nccnc45)cc(OC)c3O2)cn1
InChIInChI=1S/C22H20N4O4/c1-27-16-8-13(7-15-11-26-22-20(15)23-5-6-24-22)9-17-21(16)30-18(12-29-17)14-3-4-19(28-2)25-10-14/h3-6,8-11,18H,7,12H2,1-2H3,(H,24,26)
InChIKeyMLBXATWFCSSOSH-UHFFFAOYSA-N
XLogP3.47
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine (CID 137405214) is 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine is COc1ccc(C2COc3cc(Cc4c[nH]c5nccnc45)cc(OC)c3O2)cn1.
What is the InChIKey of 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is MLBXATWFCSSOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-27-16-8-13(7-15-11-26-22-20(15)23-5-6-24-22)9-17-21(16)30-18(12-29-17)14-3-4-19(28-2)25-10-14/h3-6,8-11,18H,7,12H2,1-2H3,(H,24,26).
What are the key properties of 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine?
7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 404.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 137405214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).