6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C56H66BBrN8O6 — CID 159961570

IUPAC6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOC(=O)c1cnc2ccc(-c3ccc(C)cc3)cc2c1NCCCn1ccnc1.CCOCc1cnc2ccc(Br)cc2c1NCCCn1ccnc1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C25H26N4O2.C18H21BrN4O.C13H19BO3/c1-3-31-25(30)22-16-28-23-10-9-20(19-7-5-18(2)6-8-19)15-21(23)24(22)27-11-4-13-29-14-12-26-17-29;1-2-24-12-14-11-22-17-5-4-15(19)10-16(17)18(14)21-6-3-8-23-9-7-20-13-23;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h5-10,12,14-17H,3-4,11,13H2,1-2H3,(H,27,28);4-5,7,9-11,13H,2-3,6,8,12H2,1H3,(H,21,22);6-9H,1-5H3
InChIKeyODKAFBHNSXLYPS-UHFFFAOYSA-N
MW1037.91 g/mol
LogP11.31
Rot. Bonds18

About 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159961570) has the molecular formula C56H66BBrN8O6 and a molecular weight of 1037.91 g/mol. Its IUPAC name is 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159961570
Molecular FormulaC56H66BBrN8O6
Molecular Weight1037.91 g/mol
Exact Mass1036.44
IUPAC Name6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOC(=O)c1cnc2ccc(-c3ccc(C)cc3)cc2c1NCCCn1ccnc1.CCOCc1cnc2ccc(Br)cc2c1NCCCn1ccnc1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C25H26N4O2.C18H21BrN4O.C13H19BO3/c1-3-31-25(30)22-16-28-23-10-9-20(19-7-5-18(2)6-8-19)15-21(23)24(22)27-11-4-13-29-14-12-26-17-29;1-2-24-12-14-11-22-17-5-4-15(19)10-16(17)18(14)21-6-3-8-23-9-7-20-13-23;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h5-10,12,14-17H,3-4,11,13H2,1-2H3,(H,27,28);4-5,7,9-11,13H,2-3,6,8,12H2,1H3,(H,21,22);6-9H,1-5H3
InChIKeyODKAFBHNSXLYPS-UHFFFAOYSA-N
XLogP11.31
TPSA148.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.91
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

Ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate
CID 147522895
Ethyl 6-bromo-4-[4-[2-[(2,3-dimethoxybenzoyl)amino]phenyl]piperazin-1-yl]-2-imidazol-1-ylquinoline-3-carboxylate
CID 172450701
4-[5-bromo-1-(6-furan-2-yl-4-pyridin-2-yl-quinazolin-2-yl)-1H-indole-3-yl]-4-oxo-butyric acid methyl ester
CID 59981919
4-{5-bromo-1-[6-furan-2-yl-4-(4-methoxy-phenylamino)-quinazolin-2-yl]-1H-indole-3-yl}-4-oxo-butyric acid methyl ester
CID 59981923
ethyl 6-bromo-4-{[2-ethyl-3-(1H-imidazol-1-ylmethyl)phenyl]amino}-7-methoxyquinoline-3-carboxylate
CID 69237535
[2-[5-Bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate
CID 91121189
[6-bromo-2-(4-iodophenyl)quinazolin-4-yl] (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-4-oxo-3H-quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 136359111
Ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
CID 139661325
6-bromo-3-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine
CID 149811849
5-[6-Bromo-4-(3-imidazol-1-ylpropylamino)quinolin-3-yl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;5-[4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinolin-3-yl]-1,3,4-oxadiazol-2-amine;methanol;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157333408
6-(6-amino-3-pyridinyl)-3-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;6-bromo-3-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;3-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-6-(4-methylphenyl)quinolin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 157687061
2-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide;ethyl 2-(4-bromo-2-methoxyanilino)-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxylate
CID 159048273

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159961570) is 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOC(=O)c1cnc2ccc(-c3ccc(C)cc3)cc2c1NCCCn1ccnc1.CCOCc1cnc2ccc(Br)cc2c1NCCCn1ccnc1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ODKAFBHNSXLYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C18H21BrN4O.C13H19BO3/c1-3-31-25(30)22-16-28-23-10-9-20(19-7-5-18(2)6-8-19)15-21(23)24(22)27-11-4-13-29-14-12-26-17-29;1-2-24-12-14-11-22-17-5-4-15(19)10-16(17)18(14)21-6-3-8-23-9-7-20-13-23;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h5-10,12,14-17H,3-4,11,13H2,1-2H3,(H,27,28);4-5,7,9-11,13H,2-3,6,8,12H2,1H3,(H,21,22);6-9H,1-5H3.
What are the key properties of 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1037.91 g/mol, XLogP of 11.31, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(ethoxymethyl)-N-(3-imidazol-1-ylpropyl)quinolin-4-amine;ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methylphenyl)quinoline-3-carboxylate;2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159961570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).