7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one

C27H26N2O4 — CID 51824227

IUPAC7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(CN4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1
InChIInChI=1S/C27H26N2O4/c1-32-21-10-7-18(8-11-21)22-15-19-9-12-25(30)23(26(19)33-27(22)31)17-29-14-3-2-6-24(29)20-5-4-13-28-16-20/h4-5,7-13,15-16,24,30H,2-3,6,14,17H2,1H3/t24-/m1/s1
InChIKeyIJXJLSYYFJGVIV-XMMPIXPASA-N
MW442.52 g/mol
LogP5.30
Rot. Bonds5

About 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one

7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one (PubChem CID 51824227) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
PubChem CID51824227
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(CN4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1
InChIInChI=1S/C27H26N2O4/c1-32-21-10-7-18(8-11-21)22-15-19-9-12-25(30)23(26(19)33-27(22)31)17-29-14-3-2-6-24(29)20-5-4-13-28-16-20/h4-5,7-13,15-16,24,30H,2-3,6,14,17H2,1H3/t24-/m1/s1
InChIKeyIJXJLSYYFJGVIV-XMMPIXPASA-N
XLogP5.30
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 136887035
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399182
7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
CID 29148177
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
CID 52994272
2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,3-oxazole
CID 45251385
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
7-methoxy-1-[[(2S)-2-phenylazetidin-1-yl]methyl]naphthalen-2-ol
CID 95150098
(2S)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-ol
CID 6540981

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one (CID 51824227) is 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one is COc1ccc(-c2cc3ccc(O)c(CN4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
The InChIKey is IJXJLSYYFJGVIV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-21-10-7-18(8-11-21)22-15-19-9-12-25(30)23(26(19)33-27(22)31)17-29-14-3-2-6-24(29)20-5-4-13-28-16-20/h4-5,7-13,15-16,24,30H,2-3,6,14,17H2,1H3/t24-/m1/s1.
What are the key properties of 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one has a molecular weight of 442.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 51824227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).