6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one

C24H27NO3 — CID 5429176

IUPAC6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
SMILESCC[C@H]1CCCCN1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O
InChIInChI=1S/C24H27NO3/c1-3-18-11-7-8-12-25(18)15-20-16(2)13-21-23(24(20)27)19(14-22(26)28-21)17-9-5-4-6-10-17/h4-6,9-10,13-14,18,27H,3,7-8,11-12,15H2,1-2H3/t18-/m0/s1
InChIKeyDRWYHIUILSIYHE-SFHVURJKSA-N
MW377.48 g/mol
LogP5.24
Rot. Bonds4

About 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one

6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one (PubChem CID 5429176) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
PubChem CID5429176
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
SMILESCC[C@H]1CCCCN1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O
InChIInChI=1S/C24H27NO3/c1-3-18-11-7-8-12-25(18)15-20-16(2)13-21-23(24(20)27)19(14-22(26)28-21)17-9-5-4-6-10-17/h4-6,9-10,13-14,18,27H,3,7-8,11-12,15H2,1-2H3/t18-/m0/s1
InChIKeyDRWYHIUILSIYHE-SFHVURJKSA-N
XLogP5.24
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.24
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

5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 45370810
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6920682
4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one
CID 6958413
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5397043
2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
CID 6229226
2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 6008145
(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763
3-[(2-ethylpiperidin-1-yl)methyl]-2,5,8-trimethyl-1H-quinolin-4-one
CID 2793694
N-cyclopentyl-4-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 18593788
4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 5423041
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one?
The IUPAC name of 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one (CID 5429176) is 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one?
The canonical SMILES for 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one is CC[C@H]1CCCCN1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O.
What is the InChIKey of 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one?
The InChIKey is DRWYHIUILSIYHE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-18-11-7-8-12-25(18)15-20-16(2)13-21-23(24(20)27)19(14-22(26)28-21)17-9-5-4-6-10-17/h4-6,9-10,13-14,18,27H,3,7-8,11-12,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one?
6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one has a molecular weight of 377.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 5429176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).