7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C20H26NO4+ — CID 3377044

IUPAC7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCC(O)C[NH+]3CCCCC3)ccc2c2c1CCC2
InChIInChI=1S/C20H25NO4/c22-14(12-21-9-2-1-3-10-21)13-24-15-7-8-17-16-5-4-6-18(16)20(23)25-19(17)11-15/h7-8,11,14,22H,1-6,9-10,12-13H2/p+1
InChIKeyIAXURSNRWZLTJH-UHFFFAOYSA-O
MW344.43 g/mol
LogP1.09
Rot. Bonds5

About 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 3377044) has the molecular formula C20H26NO4+ and a molecular weight of 344.43 g/mol. Its IUPAC name is 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID3377044
Molecular FormulaC20H26NO4+
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCC(O)C[NH+]3CCCCC3)ccc2c2c1CCC2
InChIInChI=1S/C20H25NO4/c22-14(12-21-9-2-1-3-10-21)13-24-15-7-8-17-16-5-4-6-18(16)20(23)25-19(17)11-15/h7-8,11,14,22H,1-6,9-10,12-13H2/p+1
InChIKeyIAXURSNRWZLTJH-UHFFFAOYSA-O
XLogP1.09
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
CID 6991924
7-[(2R)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335954
7-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 42335952
7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 29133288
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2196838
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 3377044) is 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(OCC(O)C[NH+]3CCCCC3)ccc2c2c1CCC2.
What is the InChIKey of 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is IAXURSNRWZLTJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25NO4/c22-14(12-21-9-2-1-3-10-21)13-24-15-7-8-17-16-5-4-6-18(16)20(23)25-19(17)11-15/h7-8,11,14,22H,1-6,9-10,12-13H2/p+1.
What are the key properties of 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 344.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 3377044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).