6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol

C40H46BrN5O5SSi — CID 160620341

IUPAC6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol
SMILESCOc1cc(Nc2ccnc3ccc(Br)cc23)cc(O[Si](C)(C)C(C)(C)C)c1.COc1cc(O)cc(Nc2ccnc3ccc(N=S(C)(C)=O)cc23)c1
InChIInChI=1S/C22H27BrN2O2Si.C18H19N3O3S/c1-22(2,3)28(5,6)27-18-13-16(12-17(14-18)26-4)25-21-9-10-24-20-8-7-15(23)11-19(20)21;1-24-15-9-13(8-14(22)11-15)20-18-6-7-19-17-5-4-12(10-16(17)18)21-25(2,3)23/h7-14H,1-6H3,(H,24,25);4-11,22H,1-3H3,(H,19,20)
InChIKeyRGPWDRDOKKIYLZ-UHFFFAOYSA-N
MW816.89 g/mol
LogP11.19
Rot. Bonds9

About 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol

6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol (PubChem CID 160620341) has the molecular formula C40H46BrN5O5SSi and a molecular weight of 816.89 g/mol. Its IUPAC name is 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol.

Molecular Properties

Compound Name6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol
PubChem CID160620341
Molecular FormulaC40H46BrN5O5SSi
Molecular Weight816.89 g/mol
Exact Mass815.22
IUPAC Name6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol
SMILESCOc1cc(Nc2ccnc3ccc(Br)cc23)cc(O[Si](C)(C)C(C)(C)C)c1.COc1cc(O)cc(Nc2ccnc3ccc(N=S(C)(C)=O)cc23)c1
InChIInChI=1S/C22H27BrN2O2Si.C18H19N3O3S/c1-22(2,3)28(5,6)27-18-13-16(12-17(14-18)26-4)25-21-9-10-24-20-8-7-15(23)11-19(20)21;1-24-15-9-13(8-14(22)11-15)20-18-6-7-19-17-5-4-12(10-16(17)18)21-25(2,3)23/h7-14H,1-6H3,(H,24,25);4-11,22H,1-3H3,(H,19,20)
InChIKeyRGPWDRDOKKIYLZ-UHFFFAOYSA-N
XLogP11.19
TPSA127.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.89
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol?
The IUPAC name of 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol (CID 160620341) is 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol.
What is the SMILES notation for 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol?
The canonical SMILES for 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol is COc1cc(Nc2ccnc3ccc(Br)cc23)cc(O[Si](C)(C)C(C)(C)C)c1.COc1cc(O)cc(Nc2ccnc3ccc(N=S(C)(C)=O)cc23)c1.
What is the InChIKey of 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol?
The InChIKey is RGPWDRDOKKIYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2Si.C18H19N3O3S/c1-22(2,3)28(5,6)27-18-13-16(12-17(14-18)26-4)25-21-9-10-24-20-8-7-15(23)11-19(20)21;1-24-15-9-13(8-14(22)11-15)20-18-6-7-19-17-5-4-12(10-16(17)18)21-25(2,3)23/h7-14H,1-6H3,(H,24,25);4-11,22H,1-3H3,(H,19,20).
What are the key properties of 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol?
6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol has a molecular weight of 816.89 g/mol, XLogP of 11.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]quinolin-4-amine;3-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinolin-4-yl]amino]-5-methoxyphenol is sourced from PubChem (CID 160620341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).