4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one

C19H25NO3 — CID 5423041

IUPAC4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc(=O)oc2cc(C)c(CN3CCC[C@@H](C)C3)c(O)c12
InChIInChI=1S/C19H25NO3/c1-4-14-9-17(21)23-16-8-13(3)15(19(22)18(14)16)11-20-7-5-6-12(2)10-20/h8-9,12,22H,4-7,10-11H2,1-3H3/t12-/m1/s1
InChIKeyFOOAKAQZEAOZQZ-GFCCVEGCSA-N
MW315.41 g/mol
LogP3.60
Rot. Bonds3

About 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one

4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one (PubChem CID 5423041) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
PubChem CID5423041
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc(=O)oc2cc(C)c(CN3CCC[C@@H](C)C3)c(O)c12
InChIInChI=1S/C19H25NO3/c1-4-14-9-17(21)23-16-8-13(3)15(19(22)18(14)16)11-20-7-5-6-12(2)10-20/h8-9,12,22H,4-7,10-11H2,1-3H3/t12-/m1/s1
InChIKeyFOOAKAQZEAOZQZ-GFCCVEGCSA-N
XLogP3.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.60
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

methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
CID 110275555
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 45370810
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one
CID 3637360
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 102985143
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
CID 5429176
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 17250960
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one
CID 155558033

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one (CID 5423041) is 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one is CCc1cc(=O)oc2cc(C)c(CN3CCC[C@@H](C)C3)c(O)c12.
What is the InChIKey of 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
The InChIKey is FOOAKAQZEAOZQZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-14-9-17(21)23-16-8-13(3)15(19(22)18(14)16)11-20-7-5-6-12(2)10-20/h8-9,12,22H,4-7,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 5423041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).