(3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one

C64H65BBrN9O7+2 — CID 158199516

IUPAC(3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(C[n+]2cn(C)c3cc(-c4cccc(CC(C)=O)c4)cnc32)cc1.COc1ccc(C[n+]2cn(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H24N3O2.C17H16N2O.C15H15BrN3O.C8H10BNO3/c1-17(28)11-19-5-4-6-20(12-19)21-13-23-24(25-14-21)27(16-26(23)2)15-18-7-9-22(29-3)10-8-18;1-11(20)6-13-4-3-5-14(7-13)15-8-16-12(2)18-10-17(16)19-9-15;1-18-10-19(15-14(18)7-12(16)8-17-15)9-11-3-5-13(20-2)6-4-11;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h4-10,12-14,16H,11,15H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-8,10H,9H2,1-2H3;2-5,12-13H,1H3,(H,10,11)/q+1;;+1;
InChIKeyHCOMVJKIISDLHE-UHFFFAOYSA-N
MW1163.00 g/mol
LogP8.92
Rot. Bonds14

About (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one

(3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one (PubChem CID 158199516) has the molecular formula C64H65BBrN9O7+2 and a molecular weight of 1163.00 g/mol. Its IUPAC name is (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name(3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
PubChem CID158199516
Molecular FormulaC64H65BBrN9O7+2
Molecular Weight1163.00 g/mol
Exact Mass1161.43
IUPAC Name(3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(C[n+]2cn(C)c3cc(-c4cccc(CC(C)=O)c4)cnc32)cc1.COc1ccc(C[n+]2cn(C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H24N3O2.C17H16N2O.C15H15BrN3O.C8H10BNO3/c1-17(28)11-19-5-4-6-20(12-19)21-13-23-24(25-14-21)27(16-26(23)2)15-18-7-9-22(29-3)10-8-18;1-11(20)6-13-4-3-5-14(7-13)15-8-16-12(2)18-10-17(16)19-9-15;1-18-10-19(15-14(18)7-12(16)8-17-15)9-11-3-5-13(20-2)6-4-11;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h4-10,12-14,16H,11,15H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-8,10H,9H2,1-2H3;2-5,12-13H,1H3,(H,10,11)/q+1;;+1;
InChIKeyHCOMVJKIISDLHE-UHFFFAOYSA-N
XLogP8.92
TPSA190.81 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.00
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one with MolForge

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Related Compounds

(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
CID 140836308
N-[(1S)-1-(4-bromophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 157691776
6-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpyrido[2,3-d]pyrimidin-2-amine;N-[5-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 159643770
3-[6-bromo-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[6-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 161665281
6-bromo-2-[1-(4-methoxyphenyl)propan-2-yl]pyrido[2,3-d]pyrimidine;N-[5-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162013147
potassium;2-(6-bromoimidazo[1,2-a]pyridin-2-yl)-4-methoxy-3-methylquinoline;hydride;methane;4-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]quinoline;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid;triiodide
CID 167633954
N-(4-Bromophenyl)-3-{3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 20867265
N-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-2-(3-methylphenyl)acetamide
CID 131841642
4-[1-[6-Bromo-3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-7-yl]butan-2-yl]pyrrolidin-2-one
CID 68153759
N-benzyl-2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-methylethanamine;N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-methoxy-N-(2-methoxyethyl)ethanamine;1-[4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperazin-1-yl]ethanone
CID 87958366
1,3-Bis(6-bromo-2-ethyl-7-methylimidazo[1,2-a]pyridin-3-yl)-1,3-bis(4-methoxyphenyl)propan-2-one
CID 142744028
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;N-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 157306213

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
The IUPAC name of (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one (CID 158199516) is (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one.
What is the SMILES notation for (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
The canonical SMILES for (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one is CC(=O)Cc1cccc(-c2cnc3c(c2)C(C)=NC3)c1.CC(=O)Nc1cccc(B(O)O)c1.COc1ccc(C[n+]2cn(C)c3cc(-c4cccc(CC(C)=O)c4)cnc32)cc1.COc1ccc(C[n+]2cn(C)c3cc(Br)cnc32)cc1.
What is the InChIKey of (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
The InChIKey is HCOMVJKIISDLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O2.C17H16N2O.C15H15BrN3O.C8H10BNO3/c1-17(28)11-19-5-4-6-20(12-19)21-13-23-24(25-14-21)27(16-26(23)2)15-18-7-9-22(29-3)10-8-18;1-11(20)6-13-4-3-5-14(7-13)15-8-16-12(2)18-10-17(16)19-9-15;1-18-10-19(15-14(18)7-12(16)8-17-15)9-11-3-5-13(20-2)6-4-11;1-6(11)10-8-4-2-3-7(5-8)9(12)13/h4-10,12-14,16H,11,15H2,1-3H3;3-5,7-9H,6,10H2,1-2H3;3-8,10H,9H2,1-2H3;2-5,12-13H,1H3,(H,10,11)/q+1;;+1;.
What are the key properties of (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one?
(3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one has a molecular weight of 1163.00 g/mol, XLogP of 8.92, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)boronic acid;6-bromo-3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium;1-[3-[3-[(4-methoxyphenyl)methyl]-1-methylimidazo[4,5-b]pyridin-3-ium-6-yl]phenyl]propan-2-one;1-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]propan-2-one is sourced from PubChem (CID 158199516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).