N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

C24H31BrN4O2S — CID 123408299

IUPACN-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESCSc1ccc(C(=NOCC(C)(C)CON=C2CCCc3ccc(C)nc32)C(C)Br)nc1
InChIInChI=1S/C24H31BrN4O2S/c1-16-9-10-18-7-6-8-21(23(18)27-16)28-30-14-24(3,4)15-31-29-22(17(2)25)20-12-11-19(32-5)13-26-20/h9-13,17H,6-8,14-15H2,1-5H3
InChIKeyONPARNONGBYSQL-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.79
Rot. Bonds9

About N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 123408299) has the molecular formula C24H31BrN4O2S and a molecular weight of 519.51 g/mol. Its IUPAC name is N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

Compound NameN-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
PubChem CID123408299
Molecular FormulaC24H31BrN4O2S
Molecular Weight519.51 g/mol
Exact Mass518.14
IUPAC NameN-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESCSc1ccc(C(=NOCC(C)(C)CON=C2CCCc3ccc(C)nc32)C(C)Br)nc1
InChIInChI=1S/C24H31BrN4O2S/c1-16-9-10-18-7-6-8-21(23(18)27-16)28-30-14-24(3,4)15-31-29-22(17(2)25)20-12-11-19(32-5)13-26-20/h9-13,17H,6-8,14-15H2,1-5H3
InChIKeyONPARNONGBYSQL-UHFFFAOYSA-N
XLogP5.79
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The IUPAC name of N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (CID 123408299) is N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.
What is the SMILES notation for N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The canonical SMILES for N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is CSc1ccc(C(=NOCC(C)(C)CON=C2CCCc3ccc(C)nc32)C(C)Br)nc1.
What is the InChIKey of N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The InChIKey is ONPARNONGBYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O2S/c1-16-9-10-18-7-6-8-21(23(18)27-16)28-30-14-24(3,4)15-31-29-22(17(2)25)20-12-11-19(32-5)13-26-20/h9-13,17H,6-8,14-15H2,1-5H3.
What are the key properties of N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 519.51 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-bromo-1-(5-methylsulfanyl-2-pyridinyl)propylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 123408299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).