2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one

C29H38N2O4 — CID 57439571

IUPAC2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
SMILESO=c1c2ccc(OCCCN3CCCCC3)cc2oc2ccc(OCCCN3CCCCC3)cc12
InChIInChI=1S/C29H38N2O4/c32-29-25-11-9-24(34-20-8-18-31-15-5-2-6-16-31)22-28(25)35-27-12-10-23(21-26(27)29)33-19-7-17-30-13-3-1-4-14-30/h9-12,21-22H,1-8,13-20H2
InChIKeyTUUVBRIFBHDAKW-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.46
Rot. Bonds10

About 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one

2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one (PubChem CID 57439571) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one.

Molecular Properties

Compound Name2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
PubChem CID57439571
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
SMILESO=c1c2ccc(OCCCN3CCCCC3)cc2oc2ccc(OCCCN3CCCCC3)cc12
InChIInChI=1S/C29H38N2O4/c32-29-25-11-9-24(34-20-8-18-31-15-5-2-6-16-31)22-28(25)35-27-12-10-23(21-26(27)29)33-19-7-17-30-13-3-1-4-14-30/h9-12,21-22H,1-8,13-20H2
InChIKeyTUUVBRIFBHDAKW-UHFFFAOYSA-N
XLogP5.46
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
CID 162675540
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
1,6-bis(2-piperidin-1-ylethoxy)xanthen-9-one
CID 54365368
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
CID 57439620
2-cyclobutyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one;hydrochloride
CID 67691234
2,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 10065831
2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654
2,7-bis(6-aminohexoxy)xanthen-9-one
CID 71716712
3-(3-iodopropoxy)xanthen-9-one
CID 10643472

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one?
The IUPAC name of 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one (CID 57439571) is 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one.
What is the SMILES notation for 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one?
The canonical SMILES for 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one is O=c1c2ccc(OCCCN3CCCCC3)cc2oc2ccc(OCCCN3CCCCC3)cc12.
What is the InChIKey of 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one?
The InChIKey is TUUVBRIFBHDAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c32-29-25-11-9-24(34-20-8-18-31-15-5-2-6-16-31)22-28(25)35-27-12-10-23(21-26(27)29)33-19-7-17-30-13-3-1-4-14-30/h9-12,21-22H,1-8,13-20H2.
What are the key properties of 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one?
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one has a molecular weight of 478.63 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one is sourced from PubChem (CID 57439571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).