6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine

C56H72B2Cl2N8O9S — CID 161495768

IUPAC6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine
SMILESCC1(C)OB(c2ccc3nccc(Cl)c3c2)OC1(C)C.COCCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)N(C)CCOC)c3)cc12.COCCN(C)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H28ClN5O4S.C19H27BN2O3.C15H17BClNO2/c1-27(9-11-31-3)21-7-8-24-19-6-5-16(13-18(19)21)17-14-20(22(23)25-15-17)26-33(29,30)28(2)10-12-32-4;1-18(2)19(3,4)25-20(24-18)14-7-8-16-15(13-14)17(9-10-21-16)22(5)11-12-23-6;1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-8,13-15,26H,9-12H2,1-4H3;7-10,13H,11-12H2,1-6H3;5-9H,1-4H3
InChIKeyWGEIPSYNAGYKSV-UHFFFAOYSA-N
MW1125.84 g/mol
LogP9.07
Rot. Bonds17

About 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine

6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine (PubChem CID 161495768) has the molecular formula C56H72B2Cl2N8O9S and a molecular weight of 1125.84 g/mol. Its IUPAC name is 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine.

Molecular Properties

Compound Name6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine
PubChem CID161495768
Molecular FormulaC56H72B2Cl2N8O9S
Molecular Weight1125.84 g/mol
Exact Mass1124.47
IUPAC Name6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine
SMILESCC1(C)OB(c2ccc3nccc(Cl)c3c2)OC1(C)C.COCCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)N(C)CCOC)c3)cc12.COCCN(C)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H28ClN5O4S.C19H27BN2O3.C15H17BClNO2/c1-27(9-11-31-3)21-7-8-24-19-6-5-16(13-18(19)21)17-14-20(22(23)25-15-17)26-33(29,30)28(2)10-12-32-4;1-18(2)19(3,4)25-20(24-18)14-7-8-16-15(13-14)17(9-10-21-16)22(5)11-12-23-6;1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-8,13-15,26H,9-12H2,1-4H3;7-10,13H,11-12H2,1-6H3;5-9H,1-4H3
InChIKeyWGEIPSYNAGYKSV-UHFFFAOYSA-N
XLogP9.07
TPSA172.06 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.84
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine?
The IUPAC name of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine (CID 161495768) is 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine.
What is the SMILES notation for 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine?
The canonical SMILES for 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine is CC1(C)OB(c2ccc3nccc(Cl)c3c2)OC1(C)C.COCCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)N(C)CCOC)c3)cc12.COCCN(C)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine?
The InChIKey is WGEIPSYNAGYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4S.C19H27BN2O3.C15H17BClNO2/c1-27(9-11-31-3)21-7-8-24-19-6-5-16(13-18(19)21)17-14-20(22(23)25-15-17)26-33(29,30)28(2)10-12-32-4;1-18(2)19(3,4)25-20(24-18)14-7-8-16-15(13-14)17(9-10-21-16)22(5)11-12-23-6;1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-8,13-15,26H,9-12H2,1-4H3;7-10,13H,11-12H2,1-6H3;5-9H,1-4H3.
What are the key properties of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine?
6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine has a molecular weight of 1125.84 g/mol, XLogP of 9.07, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;N-(2-methoxyethyl)-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-amine is sourced from PubChem (CID 161495768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).