(E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

C23H31N5O2 — CID 71586728

IUPAC(E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESC/C(=N\OCC(C)(C)CO/N=C1\CCCc2ccc(C)nc21)c1nc(C)cc(C)n1
InChIInChI=1S/C23H31N5O2/c1-15-10-11-19-8-7-9-20(21(19)24-15)28-30-14-23(5,6)13-29-27-18(4)22-25-16(2)12-17(3)26-22/h10-12H,7-9,13-14H2,1-6H3/b27-18+,28-20+
InChIKeyJSSRZPQBPLBJQI-FDFSFIAOSA-N
MW409.53 g/mol
LogP4.32
Rot. Bonds7

About (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

(E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 71586728) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

Compound Name(E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
PubChem CID71586728
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESC/C(=N\OCC(C)(C)CO/N=C1\CCCc2ccc(C)nc21)c1nc(C)cc(C)n1
InChIInChI=1S/C23H31N5O2/c1-15-10-11-19-8-7-9-20(21(19)24-15)28-30-14-23(5,6)13-29-27-18(4)22-25-16(2)12-17(3)26-22/h10-12H,7-9,13-14H2,1-6H3/b27-18+,28-20+
InChIKeyJSSRZPQBPLBJQI-FDFSFIAOSA-N
XLogP4.32
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The IUPAC name of (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (CID 71586728) is (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.
What is the SMILES notation for (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The canonical SMILES for (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is C/C(=N\OCC(C)(C)CO/N=C1\CCCc2ccc(C)nc21)c1nc(C)cc(C)n1.
What is the InChIKey of (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The InChIKey is JSSRZPQBPLBJQI-FDFSFIAOSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-15-10-11-19-8-7-9-20(21(19)24-15)28-30-14-23(5,6)13-29-27-18(4)22-25-16(2)12-17(3)26-22/h10-12H,7-9,13-14H2,1-6H3/b27-18+,28-20+.
What are the key properties of (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
(E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 409.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(E)-1-(4,6-dimethylpyrimidin-2-yl)ethylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 71586728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).