(2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate

C30H28BBrN4O9 — CID 159886705

IUPAC(2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCCOC(=O)c1ccncc1Br.COC(=O)c1ccc(B(O)O)c(N)c1.COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
InChIInChI=1S/C14H10N2O3.C8H10BNO4.C8H8BrNO2/c1-19-14(18)8-2-3-9-11-7-15-5-4-10(11)13(17)16-12(9)6-8;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;1-2-12-8(11)6-3-4-10-5-7(6)9/h2-7H,1H3,(H,16,17);2-4,12-13H,10H2,1H3;3-5H,2H2,1H3
InChIKeyNUFMZRNNSWPVML-UHFFFAOYSA-N
MW679.29 g/mol
LogP2.62
Rot. Bonds5

About (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate

(2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 159886705) has the molecular formula C30H28BBrN4O9 and a molecular weight of 679.29 g/mol. Its IUPAC name is (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name(2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID159886705
Molecular FormulaC30H28BBrN4O9
Molecular Weight679.29 g/mol
Exact Mass678.11
IUPAC Name(2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCCOC(=O)c1ccncc1Br.COC(=O)c1ccc(B(O)O)c(N)c1.COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
InChIInChI=1S/C14H10N2O3.C8H10BNO4.C8H8BrNO2/c1-19-14(18)8-2-3-9-11-7-15-5-4-10(11)13(17)16-12(9)6-8;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;1-2-12-8(11)6-3-4-10-5-7(6)9/h2-7H,1H3,(H,16,17);2-4,12-13H,10H2,1H3;3-5H,2H2,1H3
InChIKeyNUFMZRNNSWPVML-UHFFFAOYSA-N
XLogP2.62
TPSA204.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.29
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate 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 (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate (CID 159886705) is (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate is CCOC(=O)c1ccncc1Br.COC(=O)c1ccc(B(O)O)c(N)c1.COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12.
What is the InChIKey of (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is NUFMZRNNSWPVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3.C8H10BNO4.C8H8BrNO2/c1-19-14(18)8-2-3-9-11-7-15-5-4-10(11)13(17)16-12(9)6-8;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;1-2-12-8(11)6-3-4-10-5-7(6)9/h2-7H,1H3,(H,16,17);2-4,12-13H,10H2,1H3;3-5H,2H2,1H3.
What are the key properties of (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate?
(2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 679.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxycarbonylphenyl)boronic acid;ethyl 3-bromopyridine-4-carboxylate;methyl 5-oxo-6H-benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 159886705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).