6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid

C56H54BBrCl2N10O8 — CID 159729130

IUPAC6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(-c4ccncc4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(Br)cnc32)C1.OB(O)c1ccncc1
InChIInChI=1S/C28H26ClN5O3.C23H22BrClN4O3.C5H6BNO2/c1-28(2)16-33(17-28)24(35)15-34-25-20(11-21(14-31-25)19-7-9-30-10-8-19)12-23(27(34)37)26(36)32-13-18-3-5-22(29)6-4-18;1-23(2)12-28(13-23)19(30)11-29-20-15(7-16(24)10-26-20)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;8-6(9)5-1-3-7-4-2-5/h3-12,14H,13,15-17H2,1-2H3,(H,32,36);3-8,10H,9,11-13H2,1-2H3,(H,27,31);1-4,8-9H
InChIKeyNBAAFVDGFLVIFV-UHFFFAOYSA-N
MW1156.73 g/mol
LogP6.28
Rot. Bonds12

About 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid

6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid (PubChem CID 159729130) has the molecular formula C56H54BBrCl2N10O8 and a molecular weight of 1156.73 g/mol. Its IUPAC name is 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid
PubChem CID159729130
Molecular FormulaC56H54BBrCl2N10O8
Molecular Weight1156.73 g/mol
Exact Mass1154.28
IUPAC Name6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(-c4ccncc4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(Br)cnc32)C1.OB(O)c1ccncc1
InChIInChI=1S/C28H26ClN5O3.C23H22BrClN4O3.C5H6BNO2/c1-28(2)16-33(17-28)24(35)15-34-25-20(11-21(14-31-25)19-7-9-30-10-8-19)12-23(27(34)37)26(36)32-13-18-3-5-22(29)6-4-18;1-23(2)12-28(13-23)19(30)11-29-20-15(7-16(24)10-26-20)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;8-6(9)5-1-3-7-4-2-5/h3-12,14H,13,15-17H2,1-2H3,(H,32,36);3-8,10H,9,11-13H2,1-2H3,(H,27,31);1-4,8-9H
InChIKeyNBAAFVDGFLVIFV-UHFFFAOYSA-N
XLogP6.28
TPSA234.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.73
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid 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 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid?
The IUPAC name of 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid (CID 159729130) is 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid.
What is the SMILES notation for 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid?
The canonical SMILES for 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(-c4ccncc4)cnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(Br)cnc32)C1.OB(O)c1ccncc1.
What is the InChIKey of 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid?
The InChIKey is NBAAFVDGFLVIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3.C23H22BrClN4O3.C5H6BNO2/c1-28(2)16-33(17-28)24(35)15-34-25-20(11-21(14-31-25)19-7-9-30-10-8-19)12-23(27(34)37)26(36)32-13-18-3-5-22(29)6-4-18;1-23(2)12-28(13-23)19(30)11-29-20-15(7-16(24)10-26-20)8-18(22(29)32)21(31)27-9-14-3-5-17(25)6-4-14;8-6(9)5-1-3-7-4-2-5/h3-12,14H,13,15-17H2,1-2H3,(H,32,36);3-8,10H,9,11-13H2,1-2H3,(H,27,31);1-4,8-9H.
What are the key properties of 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid?
6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid has a molecular weight of 1156.73 g/mol, XLogP of 6.28, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-pyridin-4-yl-1,8-naphthyridine-3-carboxamide;pyridin-4-ylboronic acid is sourced from PubChem (CID 159729130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).