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

C94H87BrF9N9O15S3 — CID 158905235

IUPAC3-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
SMILESBrc1cnc2ccc(OCc3ccccc3)cc2c1.CC(C)(C)OC(=O)Cc1cnc2ccc(O)cc2c1.CC(C)(C)OC(=O)Cc1cnc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.NCc1ccccc1.Nc1cnc2ccc(O)cc2c1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc(CNc2cnc3ccc(OCc4ccccc4)cc3c2)cc1
InChIInChI=1S/C23H20N2O.C16H12BrNO.C16H16F3NO5S.C15H17NO3.C9H8N2O.C8H5F6NO4S2.C7H9N/c1-3-7-18(8-4-1)15-24-21-13-20-14-22(11-12-23(20)25-16-21)26-17-19-9-5-2-6-10-19;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-15(2,3)24-14(21)7-10-6-11-8-12(4-5-13(11)20-9-10)25-26(22,23)16(17,18)19;1-15(2,3)19-14(18)7-10-6-11-8-12(17)4-5-13(11)16-9-10;10-7-3-6-4-8(12)1-2-9(6)11-5-7;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-6-7-4-2-1-3-5-7/h1-14,16,24H,15,17H2;1-10H,11H2;4-6,8-9H,7H2,1-3H3;4-6,8-9,17H,7H2,1-3H3;1-5,12H,10H2;1-5H;1-5H,6,8H2
InChIKeyJFYPSJJMTBFDSZ-UHFFFAOYSA-N
MW1929.86 g/mol
LogP21.03
Rot. Bonds19

About 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

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 (PubChem CID 158905235) has the molecular formula C94H87BrF9N9O15S3 and a molecular weight of 1929.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158905235
Molecular FormulaC94H87BrF9N9O15S3
Molecular Weight1929.86 g/mol
Exact Mass1927.45
IUPAC Name3-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
SMILESBrc1cnc2ccc(OCc3ccccc3)cc2c1.CC(C)(C)OC(=O)Cc1cnc2ccc(O)cc2c1.CC(C)(C)OC(=O)Cc1cnc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.NCc1ccccc1.Nc1cnc2ccc(O)cc2c1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc(CNc2cnc3ccc(OCc4ccccc4)cc3c2)cc1
InChIInChI=1S/C23H20N2O.C16H12BrNO.C16H16F3NO5S.C15H17NO3.C9H8N2O.C8H5F6NO4S2.C7H9N/c1-3-7-18(8-4-1)15-24-21-13-20-14-22(11-12-23(20)25-16-21)26-17-19-9-5-2-6-10-19;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-15(2,3)24-14(21)7-10-6-11-8-12(4-5-13(11)20-9-10)25-26(22,23)16(17,18)19;1-15(2,3)19-14(18)7-10-6-11-8-12(17)4-5-13(11)16-9-10;10-7-3-6-4-8(12)1-2-9(6)11-5-7;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-6-7-4-2-1-3-5-7/h1-14,16,24H,15,17H2;1-10H,11H2;4-6,8-9H,7H2,1-3H3;4-6,8-9,17H,7H2,1-3H3;1-5,12H,10H2;1-5H;1-5H,6,8H2
InChIKeyJFYPSJJMTBFDSZ-UHFFFAOYSA-N
XLogP21.03
TPSA354.93 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.86
LogP ≤ 521.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-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;1-methylpiperazine;3-(4-methylpiperazin-1-yl)quinolin-6-ol;[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
CID 161489314
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cnc2ccc(OCc3ccccc3)cc2c1.CC(C)(C)OC(=O)Cc1cnc2ccc(O)cc2c1.CC(C)(C)OC(=O)Cc1cnc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.NCc1ccccc1.Nc1cnc2ccc(O)cc2c1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc(CNc2cnc3ccc(OCc4ccccc4)cc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is JFYPSJJMTBFDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O.C16H12BrNO.C16H16F3NO5S.C15H17NO3.C9H8N2O.C8H5F6NO4S2.C7H9N/c1-3-7-18(8-4-1)15-24-21-13-20-14-22(11-12-23(20)25-16-21)26-17-19-9-5-2-6-10-19;17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-15(2,3)24-14(21)7-10-6-11-8-12(4-5-13(11)20-9-10)25-26(22,23)16(17,18)19;1-15(2,3)19-14(18)7-10-6-11-8-12(17)4-5-13(11)16-9-10;10-7-3-6-4-8(12)1-2-9(6)11-5-7;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-6-7-4-2-1-3-5-7/h1-14,16,24H,15,17H2;1-10H,11H2;4-6,8-9H,7H2,1-3H3;4-6,8-9,17H,7H2,1-3H3;1-5,12H,10H2;1-5H;1-5H,6,8H2.
What are the key properties of 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?
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 has a molecular weight of 1929.86 g/mol, XLogP of 21.03, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158905235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).