bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate

C28H34N2O5 — CID 90678268

IUPACbis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate
SMILESCC1CCCN(COC(=O)c2ccc3oc4ccc(C(=O)OCN5CCCC(C)C5)cc4c3c2)C1
InChIInChI=1S/C28H34N2O5/c1-19-5-3-11-29(15-19)17-33-27(31)21-7-9-25-23(13-21)24-14-22(8-10-26(24)35-25)28(32)34-18-30-12-4-6-20(2)16-30/h7-10,13-14,19-20H,3-6,11-12,15-18H2,1-2H3
InChIKeyWVRJXUCCOITWLU-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.28
Rot. Bonds6

About bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate

bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate (PubChem CID 90678268) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate.

Molecular Properties

Compound Namebis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate
PubChem CID90678268
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namebis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate
SMILESCC1CCCN(COC(=O)c2ccc3oc4ccc(C(=O)OCN5CCCC(C)C5)cc4c3c2)C1
InChIInChI=1S/C28H34N2O5/c1-19-5-3-11-29(15-19)17-33-27(31)21-7-9-25-23(13-21)24-14-22(8-10-26(24)35-25)28(32)34-18-30-12-4-6-20(2)16-30/h7-10,13-14,19-20H,3-6,11-12,15-18H2,1-2H3
InChIKeyWVRJXUCCOITWLU-UHFFFAOYSA-N
XLogP5.28
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate?
The IUPAC name of bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate (CID 90678268) is bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate.
What is the SMILES notation for bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate?
The canonical SMILES for bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate is CC1CCCN(COC(=O)c2ccc3oc4ccc(C(=O)OCN5CCCC(C)C5)cc4c3c2)C1.
What is the InChIKey of bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate?
The InChIKey is WVRJXUCCOITWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-19-5-3-11-29(15-19)17-33-27(31)21-7-9-25-23(13-21)24-14-22(8-10-26(24)35-25)28(32)34-18-30-12-4-6-20(2)16-30/h7-10,13-14,19-20H,3-6,11-12,15-18H2,1-2H3.
What are the key properties of bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate?
bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate is sourced from PubChem (CID 90678268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).