methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

C25H22N2O6 — CID 45165685

IUPACmethyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2ccc4c(c2)OCCO4)C3)nc1
InChIInChI=1S/C25H22N2O6/c1-30-25(29)17-5-7-20(26-13-17)19-4-2-3-15-11-18(33-23(15)19)14-27-24(28)16-6-8-21-22(12-16)32-10-9-31-21/h2-8,12-13,18H,9-11,14H2,1H3,(H,27,28)
InChIKeyWKMNXRZITJLVGC-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.04
Rot. Bonds5

About methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (PubChem CID 45165685) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
PubChem CID45165685
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Namemethyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2ccc4c(c2)OCCO4)C3)nc1
InChIInChI=1S/C25H22N2O6/c1-30-25(29)17-5-7-20(26-13-17)19-4-2-3-15-11-18(33-23(15)19)14-27-24(28)16-6-8-21-22(12-16)32-10-9-31-21/h2-8,12-13,18H,9-11,14H2,1H3,(H,27,28)
InChIKeyWKMNXRZITJLVGC-UHFFFAOYSA-N
XLogP3.04
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (CID 45165685) is methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2ccc4c(c2)OCCO4)C3)nc1.
What is the InChIKey of methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The InChIKey is WKMNXRZITJLVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-30-25(29)17-5-7-20(26-13-17)19-4-2-3-15-11-18(33-23(15)19)14-27-24(28)16-6-8-21-22(12-16)32-10-9-31-21/h2-8,12-13,18H,9-11,14H2,1H3,(H,27,28).
What are the key properties of methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45165685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).