8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline

C56H56BBrN10O4 — CID 162182598

IUPAC8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
SMILESCOc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(Br)cccc12.N#Cc1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5cc(C)nc(C)c5)CC4)cnc23)cc1
InChIInChI=1S/C28H27N5O.C21H23BrN4O.C7H6BNO2/c1-19-16-23(17-20(2)31-19)32-12-14-33(15-13-32)26-18-30-27-24(6-5-7-25(27)28(26)34-4)21-8-10-22(29-3)11-9-21;1-14-11-16(12-15(2)24-14)25-7-9-26(10-8-25)19-13-23-20-17(21(19)27-3)5-4-6-18(20)22;9-5-6-1-3-7(4-2-6)8(10)11/h5-11,16-18H,12-15H2,1-2,4H3;4-6,11-13H,7-10H2,1-3H3;1-4,10-11H
InChIKeyZPFSRFZIKQYJJB-UHFFFAOYSA-N
MW1023.85 g/mol
LogP9.38
Rot. Bonds8

About 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline

8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline (PubChem CID 162182598) has the molecular formula C56H56BBrN10O4 and a molecular weight of 1023.85 g/mol. Its IUPAC name is 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline.

Molecular Properties

Compound Name8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
PubChem CID162182598
Molecular FormulaC56H56BBrN10O4
Molecular Weight1023.85 g/mol
Exact Mass1022.38
IUPAC Name8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
SMILESCOc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(Br)cccc12.N#Cc1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5cc(C)nc(C)c5)CC4)cnc23)cc1
InChIInChI=1S/C28H27N5O.C21H23BrN4O.C7H6BNO2/c1-19-16-23(17-20(2)31-19)32-12-14-33(15-13-32)26-18-30-27-24(6-5-7-25(27)28(26)34-4)21-8-10-22(29-3)11-9-21;1-14-11-16(12-15(2)24-14)25-7-9-26(10-8-25)19-13-23-20-17(21(19)27-3)5-4-6-18(20)22;9-5-6-1-3-7(4-2-6)8(10)11/h5-11,16-18H,12-15H2,1-2,4H3;4-6,11-13H,7-10H2,1-3H3;1-4,10-11H
InChIKeyZPFSRFZIKQYJJB-UHFFFAOYSA-N
XLogP9.38
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.85
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline with MolForge

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Related Compounds

4-[3-[4-(2,6-Dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407401
8-Bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline
CID 118407496
3-[4-(2,6-Dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
CID 140791806
CID 157755272
CID 157755272
8-Bromo-1-(2-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;(6-methoxy-3-pyridinyl)boronic acid;1-(2-methoxy-3-pyridinyl)-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 158060490
7-(3-Bromo-4-piperidin-1-ylphenyl)-5-chloro-1,6-naphthyridine;5-chloro-7-(3-methoxy-4-piperidin-1-ylphenyl)-1,6-naphthyridine;5-chloro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1,6-naphthyridine;5-chloro-7-(3-methyl-4-piperidin-1-ylphenyl)-1,6-naphthyridine;5-chloro-7-(4-piperidin-1-ylphenyl)-1,6-naphthyridine;methane
CID 161078159
4-[4-(8-Bromo-6-fluoro-4-methoxyquinolin-3-yl)phenyl]-2,6-dimethylmorpholine;4-[4-[6-fluoro-8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 161527161
5-Bromo-2-methoxypyridine-3-carbonitrile;6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
CID 165043303

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
The IUPAC name of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline (CID 162182598) is 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline.
What is the SMILES notation for 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
The canonical SMILES for 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline is COc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(Br)cccc12.N#Cc1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5cc(C)nc(C)c5)CC4)cnc23)cc1.
What is the InChIKey of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
The InChIKey is ZPFSRFZIKQYJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O.C21H23BrN4O.C7H6BNO2/c1-19-16-23(17-20(2)31-19)32-12-14-33(15-13-32)26-18-30-27-24(6-5-7-25(27)28(26)34-4)21-8-10-22(29-3)11-9-21;1-14-11-16(12-15(2)24-14)25-7-9-26(10-8-25)19-13-23-20-17(21(19)27-3)5-4-6-18(20)22;9-5-6-1-3-7(4-2-6)8(10)11/h5-11,16-18H,12-15H2,1-2,4H3;4-6,11-13H,7-10H2,1-3H3;1-4,10-11H.
What are the key properties of 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline has a molecular weight of 1023.85 g/mol, XLogP of 9.38, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinoline;(4-cyanophenyl)boronic acid;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline is sourced from PubChem (CID 162182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).