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

C24H30Cl2N2O2 — CID 51050544

IUPAC3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C24H28N2O2.2ClH/c1-15(2)12-22-20(14-25)24(18-8-4-16(3)5-9-18)19-13-17(7-11-23(27)28)6-10-21(19)26-22;;/h4-6,8-10,13,15H,7,11-12,14,25H2,1-3H3,(H,27,28);2*1H
InChIKeyWULFFOWIKZPLFM-UHFFFAOYSA-N
MW449.42 g/mol
LogP5.73
Rot. Bonds7

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

3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride (PubChem CID 51050544) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride
PubChem CID51050544
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C24H28N2O2.2ClH/c1-15(2)12-22-20(14-25)24(18-8-4-16(3)5-9-18)19-13-17(7-11-23(27)28)6-10-21(19)26-22;;/h4-6,8-10,13,15H,7,11-12,14,25H2,1-3H3,(H,27,28);2*1H
InChIKeyWULFFOWIKZPLFM-UHFFFAOYSA-N
XLogP5.73
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride (CID 51050544) is 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCC(=O)O)cc23)cc1.Cl.Cl.
What is the InChIKey of 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride?
The InChIKey is WULFFOWIKZPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.2ClH/c1-15(2)12-22-20(14-25)24(18-8-4-16(3)5-9-18)19-13-17(7-11-23(27)28)6-10-21(19)26-22;;/h4-6,8-10,13,15H,7,11-12,14,25H2,1-3H3,(H,27,28);2*1H.
What are the key properties of 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride?
3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride has a molecular weight of 449.42 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 51050544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).