(3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate

C45H53BrF3N9O6S — CID 161489314

IUPAC(3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
SMILESCC(=O)Oc1ccc2ncc(Br)cc2c1.CN1CCN(c2cnc3ccc(O)cc3c2)CC1.CN1CCN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CC1.CN1CCNCC1
InChIInChI=1S/C15H16F3N3O3S.C14H17N3O.C11H8BrNO2.C5H12N2/c1-20-4-6-21(7-5-20)12-8-11-9-13(2-3-14(11)19-10-12)24-25(22,23)15(16,17)18;1-16-4-6-17(7-5-16)12-8-11-9-13(18)2-3-14(11)15-10-12;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-7-4-2-6-3-5-7/h2-3,8-10H,4-7H2,1H3;2-3,8-10,18H,4-7H2,1H3;2-6H,1H3;6H,2-5H2,1H3
InChIKeyWFJXQGHHECBHBD-UHFFFAOYSA-N
MW984.94 g/mol
LogP6.35
Rot. Bonds5

About (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate

(3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 161489314) has the molecular formula C45H53BrF3N9O6S and a molecular weight of 984.94 g/mol. Its IUPAC name is (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
PubChem CID161489314
Molecular FormulaC45H53BrF3N9O6S
Molecular Weight984.94 g/mol
Exact Mass983.30
IUPAC Name(3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
SMILESCC(=O)Oc1ccc2ncc(Br)cc2c1.CN1CCN(c2cnc3ccc(O)cc3c2)CC1.CN1CCN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CC1.CN1CCNCC1
InChIInChI=1S/C15H16F3N3O3S.C14H17N3O.C11H8BrNO2.C5H12N2/c1-20-4-6-21(7-5-20)12-8-11-9-13(2-3-14(11)19-10-12)24-25(22,23)15(16,17)18;1-16-4-6-17(7-5-16)12-8-11-9-13(18)2-3-14(11)15-10-12;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-7-4-2-6-3-5-7/h2-3,8-10H,4-7H2,1H3;2-3,8-10,18H,4-7H2,1H3;2-6H,1H3;6H,2-5H2,1H3
InChIKeyWFJXQGHHECBHBD-UHFFFAOYSA-N
XLogP6.35
TPSA156.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.94
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-6-phenylmethoxyquinoline;methane;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158313230
3-bromo-6-phenylmethoxyquinoline;2-[tert-butyl(dimethyl)silyl]oxyethanamine;3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]quinolin-6-ol;[3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]quinolin-6-yl] trifluoromethanesulfonate;N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-phenylmethoxyquinolin-3-amine
CID 158327647
3-aminoquinolin-6-ol;N-benzyl-6-phenylmethoxyquinolin-3-amine;3-bromo-6-phenylmethoxyquinoline;tert-butyl 2-(6-hydroxyquinolin-3-yl)acetate;tert-butyl 2-[6-(trifluoromethylsulfonyloxy)quinolin-3-yl]acetate;phenylmethanamine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 158905235
3-bromo-6-phenylmethoxyquinoline;3-methylmorpholine;3-(3-methylmorpholin-4-yl)quinolin-6-ol;[3-(3-methylmorpholin-4-yl)quinolin-6-yl] trifluoromethanesulfonate;3-methyl-4-(6-phenylmethoxyquinolin-3-yl)morpholine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 160827571
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
(3-Bromoquinolin-6-yl) acetate;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)quinolin-6-ol;[3-(4,4-difluoropiperidin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
CID 161732010
(3-Bromoquinolin-6-yl) acetate;morpholine;3-morpholin-4-ylquinolin-6-ol;(3-morpholin-4-ylquinolin-6-yl) trifluoromethanesulfonate
CID 161771249
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
Methane;quinolin-6-ol;quinolin-6-yl acetate;1,2,3,4-tetrahydroquinolin-6-yl acetate
CID 158137982
3-Bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate
CID 161316712
(3-Bromoquinolin-6-yl) acetate;3-ethylpyrrolidine;3-(3-ethylpyrrolidin-1-yl)-6-methylquinoline;3-(3-ethylpyrrolidin-1-yl)quinolin-6-ol
CID 161751839

Frequently Asked Questions

What is the IUPAC name of (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate (CID 161489314) is (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate is CC(=O)Oc1ccc2ncc(Br)cc2c1.CN1CCN(c2cnc3ccc(O)cc3c2)CC1.CN1CCN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CC1.CN1CCNCC1.
What is the InChIKey of (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is WFJXQGHHECBHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S.C14H17N3O.C11H8BrNO2.C5H12N2/c1-20-4-6-21(7-5-20)12-8-11-9-13(2-3-14(11)19-10-12)24-25(22,23)15(16,17)18;1-16-4-6-17(7-5-16)12-8-11-9-13(18)2-3-14(11)15-10-12;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-7-4-2-6-3-5-7/h2-3,8-10H,4-7H2,1H3;2-3,8-10,18H,4-7H2,1H3;2-6H,1H3;6H,2-5H2,1H3.
What are the key properties of (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
(3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 984.94 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromoquinolin-6-yl) acetate;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 161489314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).