6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

C18H23ClNO3+ — CID 7481502

IUPAC6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCc1c(C)c2cc(Cl)c(O)c(C[NH+]3CCC[C@H](C)C3)c2oc1=O
InChIInChI=1S/C18H22ClNO3/c1-10-5-4-6-20(8-10)9-14-16(21)15(19)7-13-11(2)12(3)18(22)23-17(13)14/h7,10,21H,4-6,8-9H2,1-3H3/p+1/t10-/m0/s1
InChIKeyCSECEVUEOJVQDB-JTQLQIEISA-O
MW336.84 g/mol
LogP2.58
Rot. Bonds2

About 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one

6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 7481502) has the molecular formula C18H23ClNO3+ and a molecular weight of 336.84 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID7481502
Molecular FormulaC18H23ClNO3+
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCc1c(C)c2cc(Cl)c(O)c(C[NH+]3CCC[C@H](C)C3)c2oc1=O
InChIInChI=1S/C18H22ClNO3/c1-10-5-4-6-20(8-10)9-14-16(21)15(19)7-13-11(2)12(3)18(22)23-17(13)14/h7,10,21H,4-6,8-9H2,1-3H3/p+1/t10-/m0/s1
InChIKeyCSECEVUEOJVQDB-JTQLQIEISA-O
XLogP2.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.58
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

2-chloro-4-[(diethylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 5911258
6-chloro-8-(((2,4-dimethoxybenzyl)amino)methyl)-7-hydroxy-3,4-dimethyl-2H-chromen-2-one hydrochloride
CID 24747630
6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 5398467
6-chloro-7-hydroxy-4-((4-methylpiperidin-1-yl)methyl)-2H-chromen-2-one
CID 5613516
6-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-2H-chromen-2-one
CID 16807630
2-Chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5389292
2-chloro-4-[(dimethylamino)methyl]-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 5939237
6-Chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
CID 5389207
8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 5389288
6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-2H-chromen-2-one
CID 5389374
6-Chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5389393
6-chloro-8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5398465

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one (CID 7481502) is 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is Cc1c(C)c2cc(Cl)c(O)c(C[NH+]3CCC[C@H](C)C3)c2oc1=O.
What is the InChIKey of 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is CSECEVUEOJVQDB-JTQLQIEISA-O. The full InChI is InChI=1S/C18H22ClNO3/c1-10-5-4-6-20(8-10)9-14-16(21)15(19)7-13-11(2)12(3)18(22)23-17(13)14/h7,10,21H,4-6,8-9H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of 6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one?
6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 336.84 g/mol, XLogP of 2.58, 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-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 7481502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).