[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid

C21H19BN2O5 — CID 168585730

IUPAC[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(B(O)O)c1OCc1ccccc1
InChIInChI=1S/C21H19BN2O5/c1-13-8-16(17(11-23)21(25)24-13)15-9-18(22(26)27)20(19(10-15)28-2)29-12-14-6-4-3-5-7-14/h3-10,26-27H,12H2,1-2H3,(H,24,25)
InChIKeyBUPZGVWRYSPIQV-UHFFFAOYSA-N
MW390.20 g/mol
LogP1.49
Rot. Bonds6

About [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid

[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid (PubChem CID 168585730) has the molecular formula C21H19BN2O5 and a molecular weight of 390.20 g/mol. Its IUPAC name is [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid
PubChem CID168585730
Molecular FormulaC21H19BN2O5
Molecular Weight390.20 g/mol
Exact Mass390.14
IUPAC Name[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(B(O)O)c1OCc1ccccc1
InChIInChI=1S/C21H19BN2O5/c1-13-8-16(17(11-23)21(25)24-13)15-9-18(22(26)27)20(19(10-15)28-2)29-12-14-6-4-3-5-7-14/h3-10,26-27H,12H2,1-2H3,(H,24,25)
InChIKeyBUPZGVWRYSPIQV-UHFFFAOYSA-N
XLogP1.49
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
4-[3,5-bis(phenylmethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586733
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650
6-methyl-4-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 168585258
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
4-(3-bromo-5-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586753
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586272
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 168586466
4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586305
2-amino-4-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395098

Frequently Asked Questions

What is the IUPAC name of [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid?
The IUPAC name of [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid (CID 168585730) is [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid.
What is the SMILES notation for [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid?
The canonical SMILES for [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(B(O)O)c1OCc1ccccc1.
What is the InChIKey of [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid?
The InChIKey is BUPZGVWRYSPIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BN2O5/c1-13-8-16(17(11-23)21(25)24-13)15-9-18(22(26)27)20(19(10-15)28-2)29-12-14-6-4-3-5-7-14/h3-10,26-27H,12H2,1-2H3,(H,24,25).
What are the key properties of [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid?
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid has a molecular weight of 390.20 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-3-methoxy-2-phenylmethoxyphenyl]boronic acid is sourced from PubChem (CID 168585730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).