4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one

C16H20NO4+ — CID 9339880

IUPAC4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC(O)CC3)cc(=O)oc2c1
InChIInChI=1S/C16H19NO4/c1-20-13-2-3-14-11(8-16(19)21-15(14)9-13)10-17-6-4-12(18)5-7-17/h2-3,8-9,12,18H,4-7,10H2,1H3/p+1
InChIKeyKMLPZIDOMCKJLR-UHFFFAOYSA-O
MW290.34 g/mol
LogP0.34
Rot. Bonds3

About 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one

4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one (PubChem CID 9339880) has the molecular formula C16H20NO4+ and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
PubChem CID9339880
Molecular FormulaC16H20NO4+
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC(O)CC3)cc(=O)oc2c1
InChIInChI=1S/C16H19NO4/c1-20-13-2-3-14-11(8-16(19)21-15(14)9-13)10-17-6-4-12(18)5-7-17/h2-3,8-9,12,18H,4-7,10H2,1H3/p+1
InChIKeyKMLPZIDOMCKJLR-UHFFFAOYSA-O
XLogP0.34
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 7445212
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
CID 9288237
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one (CID 9339880) is 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one is COc1ccc2c(C[NH+]3CCC(O)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
The InChIKey is KMLPZIDOMCKJLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19NO4/c1-20-13-2-3-14-11(8-16(19)21-15(14)9-13)10-17-6-4-12(18)5-7-17/h2-3,8-9,12,18H,4-7,10H2,1H3/p+1.
What are the key properties of 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one has a molecular weight of 290.34 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 9339880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).