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

C26H24N2O3 — CID 29148177

IUPAC7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
SMILESO=c1c(-c2ccccc2)coc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc12
InChIInChI=1S/C26H24N2O3/c29-24-12-11-20-25(30)22(18-7-2-1-3-8-18)17-31-26(20)21(24)16-28-14-5-4-10-23(28)19-9-6-13-27-15-19/h1-3,6-9,11-13,15,17,23,29H,4-5,10,14,16H2/t23-/m0/s1
InChIKeyNSGCFKWFBQELNH-QHCPKHFHSA-N
MW412.49 g/mol
LogP5.29
Rot. Bonds4

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

7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 29148177) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID29148177
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
SMILESO=c1c(-c2ccccc2)coc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc12
InChIInChI=1S/C26H24N2O3/c29-24-12-11-20-25(30)22(18-7-2-1-3-8-18)17-31-26(20)21(24)16-28-14-5-4-10-23(28)19-9-6-13-27-15-19/h1-3,6-9,11-13,15,17,23,29H,4-5,10,14,16H2/t23-/m0/s1
InChIKeyNSGCFKWFBQELNH-QHCPKHFHSA-N
XLogP5.29
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
CID 52994272
7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 51824227
7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 136887035
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399182
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 5448691
2-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 40503258
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
3-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,2-oxazole
CID 99959800
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one (CID 29148177) is 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one is O=c1c(-c2ccccc2)coc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is NSGCFKWFBQELNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O3/c29-24-12-11-20-25(30)22(18-7-2-1-3-8-18)17-31-26(20)21(24)16-28-14-5-4-10-23(28)19-9-6-13-27-15-19/h1-3,6-9,11-13,15,17,23,29H,4-5,10,14,16H2/t23-/m0/s1.
What are the key properties of 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one?
7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 412.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 29148177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).