6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one

C18H22ClNO3 — CID 5397043

IUPAC6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCC[C@H]1CCCCN1Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIInChI=1S/C18H22ClNO3/c1-3-12-6-4-5-7-20(12)10-14-17(22)15(19)9-13-11(2)8-16(21)23-18(13)14/h8-9,12,22H,3-7,10H2,1-2H3/t12-/m0/s1
InChIKeyKOBRSAVGLLIUTE-LBPRGKRZSA-N
MW335.83 g/mol
LogP4.22
Rot. Bonds3

About 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one

6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 5397043) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID5397043
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCC[C@H]1CCCCN1Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIInChI=1S/C18H22ClNO3/c1-3-12-6-4-5-7-20(12)10-14-17(22)15(19)9-13-11(2)8-16(21)23-18(13)14/h8-9,12,22H,3-7,10H2,1-2H3/t12-/m0/s1
InChIKeyKOBRSAVGLLIUTE-LBPRGKRZSA-N
XLogP4.22
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 6008145
6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
CID 5429176
4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one
CID 6958413
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one
CID 135637999
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7172266
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane
CID 51064376
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one (CID 5397043) is 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one is CC[C@H]1CCCCN1Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12.
What is the InChIKey of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is KOBRSAVGLLIUTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-3-12-6-4-5-7-20(12)10-14-17(22)15(19)9-13-11(2)8-16(21)23-18(13)14/h8-9,12,22H,3-7,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 335.83 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5397043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).