6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

C16H20NO3+ — CID 7198627

IUPAC6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESC[C@@H]1CCCC[NH+]1Cc1cc(=O)oc2ccc(O)cc12
InChIInChI=1S/C16H19NO3/c1-11-4-2-3-7-17(11)10-12-8-16(19)20-15-6-5-13(18)9-14(12)15/h5-6,8-9,11,18H,2-4,7,10H2,1H3/p+1/t11-/m1/s1
InChIKeyGUHQNJIRYWHGGZ-LLVKDONJSA-O
MW274.34 g/mol
LogP1.46
Rot. Bonds2

About 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 7198627) has the molecular formula C16H20NO3+ and a molecular weight of 274.34 g/mol. Its IUPAC name is 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID7198627
Molecular FormulaC16H20NO3+
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESC[C@@H]1CCCC[NH+]1Cc1cc(=O)oc2ccc(O)cc12
InChIInChI=1S/C16H19NO3/c1-11-4-2-3-7-17(11)10-12-8-16(19)20-15-6-5-13(18)9-14(12)15/h5-6,8-9,11,18H,2-4,7,10H2,1H3/p+1/t11-/m1/s1
InChIKeyGUHQNJIRYWHGGZ-LLVKDONJSA-O
XLogP1.46
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 9444312
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
CID 9446258
6-ethyl-7-hydroxy-4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]chromen-2-one
CID 9000442
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 7645882
6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6918978
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-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
CID 7198590
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9435050
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (CID 7198627) is 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is C[C@@H]1CCCC[NH+]1Cc1cc(=O)oc2ccc(O)cc12.
What is the InChIKey of 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is GUHQNJIRYWHGGZ-LLVKDONJSA-O. The full InChI is InChI=1S/C16H19NO3/c1-11-4-2-3-7-17(11)10-12-8-16(19)20-15-6-5-13(18)9-14(12)15/h5-6,8-9,11,18H,2-4,7,10H2,1H3/p+1/t11-/m1/s1.
What are the key properties of 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 274.34 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 7198627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).