potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride

C75H90BBrF3KN12O3 — CID 161225315

IUPACpotassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride
SMILESBrc1cnc2ccc(OCc3ccccc3)cc2c1.CN1CCN(CB(F)F)CC1.CN1CCN(Cc2cnc3ccc(O)cc3c2)CC1.CN1CCN(Cc2cnc3ccc(OCc4ccccc4)cc3c2)CC1.Cc1ccc2ncc(CN3CCN(C)CC3)cc2c1.[F-].[K+]
InChIInChI=1S/C22H25N3O.C16H12BrNO.C16H21N3.C15H19N3O.C6H13BF2N2.FH.K/c1-24-9-11-25(12-10-24)16-19-13-20-14-21(7-8-22(20)23-15-19)26-17-18-5-3-2-4-6-18;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-13-3-4-16-15(9-13)10-14(11-17-16)12-19-7-5-18(2)6-8-19;1-17-4-6-18(7-5-17)11-12-8-13-9-14(19)2-3-15(13)16-10-12;1-10-2-4-11(5-3-10)6-7(8)9;;/h2-8,13-15H,9-12,16-17H2,1H3;1-10H,11H2;3-4,9-11H,5-8,12H2,1-2H3;2-3,8-10,19H,4-7,11H2,1H3;2-6H2,1H3;1H;/q;;;;;;+1/p-1
InChIKeyUYCCVUWXZHNXTR-UHFFFAOYSA-M
MW1394.43 g/mol
LogP6.32
Rot. Bonds14

About potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride

potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride (PubChem CID 161225315) has the molecular formula C75H90BBrF3KN12O3 and a molecular weight of 1394.43 g/mol. Its IUPAC name is potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride.

Molecular Properties

Compound Namepotassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride
PubChem CID161225315
Molecular FormulaC75H90BBrF3KN12O3
Molecular Weight1394.43 g/mol
Exact Mass1392.61
IUPAC Namepotassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride
SMILESBrc1cnc2ccc(OCc3ccccc3)cc2c1.CN1CCN(CB(F)F)CC1.CN1CCN(Cc2cnc3ccc(O)cc3c2)CC1.CN1CCN(Cc2cnc3ccc(OCc4ccccc4)cc3c2)CC1.Cc1ccc2ncc(CN3CCN(C)CC3)cc2c1.[F-].[K+]
InChIInChI=1S/C22H25N3O.C16H12BrNO.C16H21N3.C15H19N3O.C6H13BF2N2.FH.K/c1-24-9-11-25(12-10-24)16-19-13-20-14-21(7-8-22(20)23-15-19)26-17-18-5-3-2-4-6-18;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-13-3-4-16-15(9-13)10-14(11-17-16)12-19-7-5-18(2)6-8-19;1-17-4-6-18(7-5-17)11-12-8-13-9-14(19)2-3-15(13)16-10-12;1-10-2-4-11(5-3-10)6-7(8)9;;/h2-8,13-15H,9-12,16-17H2,1H3;1-10H,11H2;3-4,9-11H,5-8,12H2,1-2H3;2-3,8-10,19H,4-7,11H2,1H3;2-6H2,1H3;1H;/q;;;;;;+1/p-1
InChIKeyUYCCVUWXZHNXTR-UHFFFAOYSA-M
XLogP6.32
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.43
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride with MolForge

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Related Compounds

(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)
CID 158694863
[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;[1-[(3,5-dibromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;[1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;[1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)
CID 158694864
2-(3,5-Dimethyl-2-pyridinyl)-6-methoxyquinoline;2-(3,6-dimethyl-2-pyridinyl)-6-methoxyquinoline;2-(4,6-dimethyl-2-pyridinyl)-6-methoxyquinoline;2-(5,6-dimethyl-2-pyridinyl)-6-methoxyquinoline;[2-(3,5-dimethyl-2-pyridinyl)quinolin-6-yl]-trimethylsilane;[2-(3,6-dimethyl-2-pyridinyl)quinolin-6-yl]-trimethylsilane;6-methoxy-2-(3-methyl-2-pyridinyl)quinoline;6-methoxy-2-(4-methyl-2-pyridinyl)quinoline;6-methoxy-2-(5-methyl-2-pyridinyl)quinoline;6-methoxy-2-(6-methyl-2-pyridinyl)quinoline;6-methoxy-2-pyridin-2-ylquinoline;2-pyridin-2-yl-6-(trifluoromethyl)quinoline
CID 158866553
2-(4-bromo-2-methylphenyl)-1-methylpyrrole;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;bis(2-methyl-1-(2-methylphenyl)isoquinolin-2-ium);2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-7-ol;2-methyl-1-(2-methylphenyl)naphthalene;2-methyl-1-(2-methylphenyl)-7-nonoxyisoquinolin-2-ium;2-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-7-nonoxyisoquinolin-2-ium;N,N,2-trimethyl-1-(2-methylphenyl)isoquinolin-2-ium-7-amine
CID 159053885
4-[(1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]-6-methylquinoline;4-[(1-benzyl-3-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;4-[(1-benzyl-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl)methyl]quinoline;[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;4-[[5-ethyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline;pentakis(yttrium)
CID 159840287
Potassium;(3-bromoquinolin-6-yl) acetate;4-methanidylmorpholine;3-(morpholin-4-ylmethyl)quinolin-6-ol;[3-(morpholin-4-ylmethyl)quinolin-6-yl] trifluoromethanesulfonate;trifluoroborane
CID 161133702
(S)-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3-bromo-5-methylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(S)-[(2R)-1-[(3,5-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;pentakis(yttrium)
CID 162022911
6-Butoxy-2-(4-decylphenyl)quinoline;2-(4-decylphenyl)-6-octylquinoxaline;6-methoxy-2-(4-pentylphenyl)quinoline;2-(4-methylphenyl)-6-pentoxyquinoline;6-nonyl-2-(4-nonylphenyl)quinoxaline
CID 91139726
N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[2-(3-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 157086338
2-(3-Bromophenyl)-4-methylpyridine;4-methyl-2-[3-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine;3-methyl-5-pyridin-2-ylphenol
CID 157334802
1-Bromo-4-methylbenzene;6-(4-methylphenoxy)quinoline;quinolin-6-ol
CID 157383225
Potassium;3-bromo-6-phenylmethoxyquinoline;1-ethyl-4-methylpiperazine;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol
CID 157499905

Frequently Asked Questions

What is the IUPAC name of potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride?
The IUPAC name of potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride (CID 161225315) is potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride.
What is the SMILES notation for potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride?
The canonical SMILES for potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride is Brc1cnc2ccc(OCc3ccccc3)cc2c1.CN1CCN(CB(F)F)CC1.CN1CCN(Cc2cnc3ccc(O)cc3c2)CC1.CN1CCN(Cc2cnc3ccc(OCc4ccccc4)cc3c2)CC1.Cc1ccc2ncc(CN3CCN(C)CC3)cc2c1.[F-].[K+].
What is the InChIKey of potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride?
The InChIKey is UYCCVUWXZHNXTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O.C16H12BrNO.C16H21N3.C15H19N3O.C6H13BF2N2.FH.K/c1-24-9-11-25(12-10-24)16-19-13-20-14-21(7-8-22(20)23-15-19)26-17-18-5-3-2-4-6-18;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-13-3-4-16-15(9-13)10-14(11-17-16)12-19-7-5-18(2)6-8-19;1-17-4-6-18(7-5-17)11-12-8-13-9-14(19)2-3-15(13)16-10-12;1-10-2-4-11(5-3-10)6-7(8)9;;/h2-8,13-15H,9-12,16-17H2,1H3;1-10H,11H2;3-4,9-11H,5-8,12H2,1-2H3;2-3,8-10,19H,4-7,11H2,1H3;2-6H2,1H3;1H;/q;;;;;;+1/p-1.
What are the key properties of potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride?
potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride has a molecular weight of 1394.43 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-bromo-6-phenylmethoxyquinoline;difluoro-[(4-methylpiperazin-1-yl)methyl]borane;6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinoline;3-[(4-methylpiperazin-1-yl)methyl]-6-phenylmethoxyquinoline;3-[(4-methylpiperazin-1-yl)methyl]quinolin-6-ol;fluoride is sourced from PubChem (CID 161225315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).