7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

C17H22NO3+ — CID 8903233

IUPAC7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC[C@H](C)C3)cc(=O)oc2c1
InChIInChI=1S/C17H21NO3/c1-12-4-3-7-18(10-12)11-13-8-17(19)21-16-9-14(20-2)5-6-15(13)16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyWEEYUESLFRBWJX-LBPRGKRZSA-O
MW288.37 g/mol
LogP1.62
Rot. Bonds3

About 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 8903233) has the molecular formula C17H22NO3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID8903233
Molecular FormulaC17H22NO3+
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC[C@H](C)C3)cc(=O)oc2c1
InChIInChI=1S/C17H21NO3/c1-12-4-3-7-18(10-12)11-13-8-17(19)21-16-9-14(20-2)5-6-15(13)16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyWEEYUESLFRBWJX-LBPRGKRZSA-O
XLogP1.62
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one
CID 51684418
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (CID 8903233) is 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is COc1ccc2c(C[NH+]3CCC[C@H](C)C3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is WEEYUESLFRBWJX-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H21NO3/c1-12-4-3-7-18(10-12)11-13-8-17(19)21-16-9-14(20-2)5-6-15(13)16/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 288.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 8903233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).