9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate

C34H40N2O4 — CID 515660

IUPAC9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate
SMILESO=C(OCCCN1CCCCC1)c1ccc2c(c1)-c1ccc(C(=O)OCCCC3CCNCC3)c3cccc-2c13
InChIInChI=1S/C34H40N2O4/c37-33(39-22-6-20-36-18-2-1-3-19-36)25-10-11-26-27-8-4-9-28-30(13-12-29(32(27)28)31(26)23-25)34(38)40-21-5-7-24-14-16-35-17-15-24/h4,8-13,23-24,35H,1-3,5-7,14-22H2
InChIKeyRIYBMKJIIQRPMI-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.46
Rot. Bonds10

About 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate

9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate (PubChem CID 515660) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Name9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate
PubChem CID515660
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate
SMILESO=C(OCCCN1CCCCC1)c1ccc2c(c1)-c1ccc(C(=O)OCCCC3CCNCC3)c3cccc-2c13
InChIInChI=1S/C34H40N2O4/c37-33(39-22-6-20-36-18-2-1-3-19-36)25-10-11-26-27-8-4-9-28-30(13-12-29(32(27)28)31(26)23-25)34(38)40-21-5-7-24-14-16-35-17-15-24/h4,8-13,23-24,35H,1-3,5-7,14-22H2
InChIKeyRIYBMKJIIQRPMI-UHFFFAOYSA-N
XLogP6.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate?
The IUPAC name of 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate (CID 515660) is 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate?
The canonical SMILES for 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate is O=C(OCCCN1CCCCC1)c1ccc2c(c1)-c1ccc(C(=O)OCCCC3CCNCC3)c3cccc-2c13.
What is the InChIKey of 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate?
The InChIKey is RIYBMKJIIQRPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c37-33(39-22-6-20-36-18-2-1-3-19-36)25-10-11-26-27-8-4-9-28-30(13-12-29(32(27)28)31(26)23-25)34(38)40-21-5-7-24-14-16-35-17-15-24/h4,8-13,23-24,35H,1-3,5-7,14-22H2.
What are the key properties of 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate?
9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate has a molecular weight of 540.70 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).