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

C25H23N3O3 — CID 136887035

IUPAC7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
SMILESO=c1oc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccccn1
InChIInChI=1S/C25H23N3O3/c29-23-10-9-17-14-19(21-7-1-3-12-27-21)25(30)31-24(17)20(23)16-28-13-4-2-8-22(28)18-6-5-11-26-15-18/h1,3,5-7,9-12,14-15,22,29H,2,4,8,13,16H2/t22-/m0/s1
InChIKeyXDFBAZNXUXBIEN-QFIPXVFZSA-N
MW413.48 g/mol
LogP4.68
Rot. Bonds4

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

7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one (PubChem CID 136887035) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
PubChem CID136887035
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
SMILESO=c1oc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccccn1
InChIInChI=1S/C25H23N3O3/c29-23-10-9-17-14-19(21-7-1-3-12-27-21)25(30)31-24(17)20(23)16-28-13-4-2-8-22(28)18-6-5-11-26-15-18/h1,3,5-7,9-12,14-15,22,29H,2,4,8,13,16H2/t22-/m0/s1
InChIKeyXDFBAZNXUXBIEN-QFIPXVFZSA-N
XLogP4.68
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.68
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'}

Analyze 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 51824227
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181
7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
CID 29148177
3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
CID 52994272
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399182
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
3-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,2-oxazole
CID 99959800
2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
CID 2857406
(2S)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-ol
CID 6540981
2-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 40503258
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one (CID 136887035) is 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one is O=c1oc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccccn1.
What is the InChIKey of 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
The InChIKey is XDFBAZNXUXBIEN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-23-10-9-17-14-19(21-7-1-3-12-27-21)25(30)31-24(17)20(23)16-28-13-4-2-8-22(28)18-6-5-11-26-15-18/h1,3,5-7,9-12,14-15,22,29H,2,4,8,13,16H2/t22-/m0/s1.
What are the key properties of 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?
7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one has a molecular weight of 413.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 136887035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).