3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one

C19H18N2O5 — CID 1184587

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one
SMILESCc1ccnc(N[C@@H](c2ccccc2O)c2oc(CO)cc(=O)c2O)c1
InChIInChI=1S/C19H18N2O5/c1-11-6-7-20-16(8-11)21-17(13-4-2-3-5-14(13)23)19-18(25)15(24)9-12(10-22)26-19/h2-9,17,22-23,25H,10H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyFHXJAOWZPUKPTO-KRWDZBQOSA-N
MW354.36 g/mol
LogP2.45
Rot. Bonds5

About 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one (PubChem CID 1184587) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one
PubChem CID1184587
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one
SMILESCc1ccnc(N[C@@H](c2ccccc2O)c2oc(CO)cc(=O)c2O)c1
InChIInChI=1S/C19H18N2O5/c1-11-6-7-20-16(8-11)21-17(13-4-2-3-5-14(13)23)19-18(25)15(24)9-12(10-22)26-19/h2-9,17,22-23,25H,10H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyFHXJAOWZPUKPTO-KRWDZBQOSA-N
XLogP2.45
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one (CID 1184587) is 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one is Cc1ccnc(N[C@@H](c2ccccc2O)c2oc(CO)cc(=O)c2O)c1.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one?
The InChIKey is FHXJAOWZPUKPTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-11-6-7-20-16(8-11)21-17(13-4-2-3-5-14(13)23)19-18(25)15(24)9-12(10-22)26-19/h2-9,17,22-23,25H,10H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one has a molecular weight of 354.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(S)-(2-hydroxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]pyran-4-one is sourced from PubChem (CID 1184587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).