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

C56H62BBr2N15O6 — CID 157333408

IUPAC5-[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
SMILESCO.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(-c2ccc3ncc(-c4nnc(N)o4)c(NCCCn4ccnc4)c3c2)cc1.N#CBr.Nc1nnc(-c2cnc3ccc(Br)cc3c2NCCCn2ccnc2)o1
InChIInChI=1S/C24H23N7O.C17H16BrN7O.C13H19BO3.CBrN.CH4O/c1-16-3-5-17(6-4-16)18-7-8-21-19(13-18)22(27-9-2-11-31-12-10-26-15-31)20(14-28-21)23-29-30-24(25)32-23;18-11-2-3-14-12(8-11)15(21-4-1-6-25-7-5-20-10-25)13(9-22-14)16-23-24-17(19)26-16;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10;2-1-3;1-2/h3-8,10,12-15H,2,9,11H2,1H3,(H2,25,30)(H,27,28);2-3,5,7-10H,1,4,6H2,(H2,19,24)(H,21,22);6-9H,1-5H3;;2H,1H3
InChIKeyBFOBCAYXZUUMTC-UHFFFAOYSA-N
MW1211.83 g/mol
LogP10.33
Rot. Bonds15

About 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

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 (PubChem CID 157333408) has the molecular formula C56H62BBr2N15O6 and a molecular weight of 1211.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID157333408
Molecular FormulaC56H62BBr2N15O6
Molecular Weight1211.83 g/mol
Exact Mass1209.35
IUPAC Name5-[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
SMILESCO.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(-c2ccc3ncc(-c4nnc(N)o4)c(NCCCn4ccnc4)c3c2)cc1.N#CBr.Nc1nnc(-c2cnc3ccc(Br)cc3c2NCCCn2ccnc2)o1
InChIInChI=1S/C24H23N7O.C17H16BrN7O.C13H19BO3.CBrN.CH4O/c1-16-3-5-17(6-4-16)18-7-8-21-19(13-18)22(27-9-2-11-31-12-10-26-15-31)20(14-28-21)23-29-30-24(25)32-23;18-11-2-3-14-12(8-11)15(21-4-1-6-25-7-5-20-10-25)13(9-22-14)16-23-24-17(19)26-16;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10;2-1-3;1-2/h3-8,10,12-15H,2,9,11H2,1H3,(H2,25,30)(H,27,28);2-3,5,7-10H,1,4,6H2,(H2,19,24)(H,21,22);6-9H,1-5H3;;2H,1H3
InChIKeyBFOBCAYXZUUMTC-UHFFFAOYSA-N
XLogP10.33
TPSA287.07 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.83
LogP ≤ 510.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(-c2ccc3ncc(-c4nnc(N)o4)c(NCCCn4ccnc4)c3c2)cc1.N#CBr.Nc1nnc(-c2cnc3ccc(Br)cc3c2NCCCn2ccnc2)o1.
What is the InChIKey of 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?
The InChIKey is BFOBCAYXZUUMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O.C17H16BrN7O.C13H19BO3.CBrN.CH4O/c1-16-3-5-17(6-4-16)18-7-8-21-19(13-18)22(27-9-2-11-31-12-10-26-15-31)20(14-28-21)23-29-30-24(25)32-23;18-11-2-3-14-12(8-11)15(21-4-1-6-25-7-5-20-10-25)13(9-22-14)16-23-24-17(19)26-16;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10;2-1-3;1-2/h3-8,10,12-15H,2,9,11H2,1H3,(H2,25,30)(H,27,28);2-3,5,7-10H,1,4,6H2,(H2,19,24)(H,21,22);6-9H,1-5H3;;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1211.83 g/mol, XLogP of 10.33, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157333408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).