2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one

C25H35NO3 — CID 14983054

IUPAC2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one
SMILESO=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIInChI=1S/C25H35NO3/c27-23-19-25(20-10-4-5-11-20)29-24-13-12-21(18-22(23)24)28-17-9-2-1-6-14-26-15-7-3-8-16-26/h12-13,18-20H,1-11,14-17H2
InChIKeyKGKQZJYUVGMBOX-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.88
Rot. Bonds9

About 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one

2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one (PubChem CID 14983054) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one.

Molecular Properties

Compound Name2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one
PubChem CID14983054
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one
SMILESO=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIInChI=1S/C25H35NO3/c27-23-19-25(20-10-4-5-11-20)29-24-13-12-21(18-22(23)24)28-17-9-2-1-6-14-26-15-7-3-8-16-26/h12-13,18-20H,1-11,14-17H2
InChIKeyKGKQZJYUVGMBOX-UHFFFAOYSA-N
XLogP5.88
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
The IUPAC name of 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one (CID 14983054) is 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one.
What is the SMILES notation for 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
The canonical SMILES for 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one is O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12.
What is the InChIKey of 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
The InChIKey is KGKQZJYUVGMBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c27-23-19-25(20-10-4-5-11-20)29-24-13-12-21(18-22(23)24)28-17-9-2-1-6-14-26-15-7-3-8-16-26/h12-13,18-20H,1-11,14-17H2.
What are the key properties of 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one has a molecular weight of 397.56 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one is sourced from PubChem (CID 14983054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).