methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride

C24H30Cl2N2O3 — CID 90664828

IUPACmethyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
SMILESCOC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)26-22)29-14-23(27)28-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3;2*1H
InChIKeyFMALOFBHJGCJDT-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.26
Rot. Bonds7

About methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride

methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride (PubChem CID 90664828) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
PubChem CID90664828
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Namemethyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
SMILESCOC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)26-22)29-14-23(27)28-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3;2*1H
InChIKeyFMALOFBHJGCJDT-UHFFFAOYSA-N
XLogP5.26
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?
The IUPAC name of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride (CID 90664828) is methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?
The canonical SMILES for methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride is COC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl.
What is the InChIKey of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?
The InChIKey is FMALOFBHJGCJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)26-22)29-14-23(27)28-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3;2*1H.
What are the key properties of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride has a molecular weight of 465.42 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride is sourced from PubChem (CID 90664828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).