[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid

C27H30BN3O6 — CID 166460483

IUPAC[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(C)c3ncc(B(O)O)cc3n2)c(OC)c1
InChIInChI=1S/C27H30BN3O6/c1-17-10-26(30-23-11-20(28(32)33)14-29-27(17)23)31(15-18-6-8-21(34-2)12-24(18)36-4)16-19-7-9-22(35-3)13-25(19)37-5/h6-14,32-33H,15-16H2,1-5H3
InChIKeyQDIJHBODQZCNPR-UHFFFAOYSA-N
MW503.36 g/mol
LogP2.86
Rot. Bonds10

About [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid

[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid (PubChem CID 166460483) has the molecular formula C27H30BN3O6 and a molecular weight of 503.36 g/mol. Its IUPAC name is [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid
PubChem CID166460483
Molecular FormulaC27H30BN3O6
Molecular Weight503.36 g/mol
Exact Mass503.22
IUPAC Name[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(C)c3ncc(B(O)O)cc3n2)c(OC)c1
InChIInChI=1S/C27H30BN3O6/c1-17-10-26(30-23-11-20(28(32)33)14-29-27(17)23)31(15-18-6-8-21(34-2)12-24(18)36-4)16-19-7-9-22(35-3)13-25(19)37-5/h6-14,32-33H,15-16H2,1-5H3
InChIKeyQDIJHBODQZCNPR-UHFFFAOYSA-N
XLogP2.86
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]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

N-[(2,4-dimethoxyphenyl)methyl]-N-methylquinolin-2-amine
CID 175769838
1-[(2,4-dimethoxyphenyl)methyl]-8-methylbenzo[f][1,7]naphthyridine-2,5-diamine
CID 67003932
5-(2,2-difluoropropyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-methoxypyrimidin-2-amine
CID 164908037
methyl N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)sulfamate
CID 166885362
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid
CID 174057147
N-[(2,4-dimethoxyphenyl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32893963
N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid
CID 144912692
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-methoxy-5-(2,2,3,3-tetrafluoropropyl)pyrimidin-2-amine
CID 164908272

Frequently Asked Questions

What is the IUPAC name of [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid?
The IUPAC name of [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid (CID 166460483) is [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid?
The canonical SMILES for [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(C)c3ncc(B(O)O)cc3n2)c(OC)c1.
What is the InChIKey of [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid?
The InChIKey is QDIJHBODQZCNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3O6/c1-17-10-26(30-23-11-20(28(32)33)14-29-27(17)23)31(15-18-6-8-21(34-2)12-24(18)36-4)16-19-7-9-22(35-3)13-25(19)37-5/h6-14,32-33H,15-16H2,1-5H3.
What are the key properties of [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid?
[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid has a molecular weight of 503.36 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-8-methyl-1,5-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 166460483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).