bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate

C30H32N2O4 — CID 515659

IUPACbis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate
SMILESCN1CCC(OC(=O)c2ccc3c(c2)-c2ccc(C(=O)OC4CCN(C)CC4)c4cccc-3c24)CC1
InChIInChI=1S/C30H32N2O4/c1-31-14-10-20(11-15-31)35-29(33)19-6-7-22-23-4-3-5-24-26(9-8-25(28(23)24)27(22)18-19)30(34)36-21-12-16-32(2)17-13-21/h3-9,18,20-21H,10-17H2,1-2H3
InChIKeyWGAUDJPLTOEWOW-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.99
Rot. Bonds4

About bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate

bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate (PubChem CID 515659) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate
PubChem CID515659
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Namebis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate
SMILESCN1CCC(OC(=O)c2ccc3c(c2)-c2ccc(C(=O)OC4CCN(C)CC4)c4cccc-3c24)CC1
InChIInChI=1S/C30H32N2O4/c1-31-14-10-20(11-15-31)35-29(33)19-6-7-22-23-4-3-5-24-26(9-8-25(28(23)24)27(22)18-19)30(34)36-21-12-16-32(2)17-13-21/h3-9,18,20-21H,10-17H2,1-2H3
InChIKeyWGAUDJPLTOEWOW-UHFFFAOYSA-N
XLogP4.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate (CID 515659) is bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate is CN1CCC(OC(=O)c2ccc3c(c2)-c2ccc(C(=O)OC4CCN(C)CC4)c4cccc-3c24)CC1.
What is the InChIKey of bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate?
The InChIKey is WGAUDJPLTOEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-31-14-10-20(11-15-31)35-29(33)19-6-7-22-23-4-3-5-24-26(9-8-25(28(23)24)27(22)18-19)30(34)36-21-12-16-32(2)17-13-21/h3-9,18,20-21H,10-17H2,1-2H3.
What are the key properties of bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate?
bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylpiperidin-4-yl) fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).