5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride

C26H34Cl2N2O2 — CID 51050548

IUPAC5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C26H32N2O2.2ClH/c1-17(2)14-24-22(16-27)26(20-11-8-18(3)9-12-20)21-15-19(10-13-23(21)28-24)6-4-5-7-25(29)30;;/h8-13,15,17H,4-7,14,16,27H2,1-3H3,(H,29,30);2*1H
InChIKeyWHDQATNQCWZWGI-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.51
Rot. Bonds9

About 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride

5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride (PubChem CID 51050548) has the molecular formula C26H34Cl2N2O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride.

Molecular Properties

Compound Name5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride
PubChem CID51050548
Molecular FormulaC26H34Cl2N2O2
Molecular Weight477.48 g/mol
Exact Mass476.20
IUPAC Name5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C26H32N2O2.2ClH/c1-17(2)14-24-22(16-27)26(20-11-8-18(3)9-12-20)21-15-19(10-13-23(21)28-24)6-4-5-7-25(29)30;;/h8-13,15,17H,4-7,14,16,27H2,1-3H3,(H,29,30);2*1H
InChIKeyWHDQATNQCWZWGI-UHFFFAOYSA-N
XLogP6.51
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride?
The IUPAC name of 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride (CID 51050548) is 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride.
What is the SMILES notation for 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride?
The canonical SMILES for 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCC(=O)O)cc23)cc1.Cl.Cl.
What is the InChIKey of 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride?
The InChIKey is WHDQATNQCWZWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2.2ClH/c1-17(2)14-24-22(16-27)26(20-11-8-18(3)9-12-20)21-15-19(10-13-23(21)28-24)6-4-5-7-25(29)30;;/h8-13,15,17H,4-7,14,16,27H2,1-3H3,(H,29,30);2*1H.
What are the key properties of 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride?
5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride has a molecular weight of 477.48 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]pentanoic acid;dihydrochloride is sourced from PubChem (CID 51050548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).