6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

C17H21ClNO3+ — CID 6929361

IUPAC6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(C[NH+]3CCCC[C@@H]3C)c(O)c(Cl)cc12
InChIInChI=1S/C17H20ClNO3/c1-10-7-15(20)22-17-12(10)8-14(18)16(21)13(17)9-19-6-4-3-5-11(19)2/h7-8,11,21H,3-6,9H2,1-2H3/p+1/t11-/m0/s1
InChIKeyAQLWHGSBHINSIW-NSHDSACASA-O
MW322.81 g/mol
LogP2.42
Rot. Bonds2

About 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 6929361) has the molecular formula C17H21ClNO3+ and a molecular weight of 322.81 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID6929361
Molecular FormulaC17H21ClNO3+
Molecular Weight322.81 g/mol
Exact Mass322.12
IUPAC Name6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(C[NH+]3CCCC[C@@H]3C)c(O)c(Cl)cc12
InChIInChI=1S/C17H20ClNO3/c1-10-7-15(20)22-17-12(10)8-14(18)16(21)13(17)9-19-6-4-3-5-11(19)2/h7-8,11,21H,3-6,9H2,1-2H3/p+1/t11-/m0/s1
InChIKeyAQLWHGSBHINSIW-NSHDSACASA-O
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5397043
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481502
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7198627
6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
CID 7499532
6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7481594
8-chloro-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]quinolin-1-ium-4-ol
CID 4096946
8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
CID 24835317
(2R)-2-methyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]piperidin-1-ium
CID 7188343
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 6008824
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (CID 6929361) is 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is Cc1cc(=O)oc2c(C[NH+]3CCCC[C@@H]3C)c(O)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is AQLWHGSBHINSIW-NSHDSACASA-O. The full InChI is InChI=1S/C17H20ClNO3/c1-10-7-15(20)22-17-12(10)8-14(18)16(21)13(17)9-19-6-4-3-5-11(19)2/h7-8,11,21H,3-6,9H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 322.81 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 6929361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).