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

C27H36Cl2N2O2 — CID 51050550

IUPAC6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C27H34N2O2.2ClH/c1-18(2)15-25-23(17-28)27(21-12-9-19(3)10-13-21)22-16-20(11-14-24(22)29-25)7-5-4-6-8-26(30)31;;/h9-14,16,18H,4-8,15,17,28H2,1-3H3,(H,30,31);2*1H
InChIKeyDRLHKYWWIVUCGO-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.90
Rot. Bonds10

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

6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride (PubChem CID 51050550) has the molecular formula C27H36Cl2N2O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride
PubChem CID51050550
Molecular FormulaC27H36Cl2N2O2
Molecular Weight491.50 g/mol
Exact Mass490.22
IUPAC Name6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C27H34N2O2.2ClH/c1-18(2)15-25-23(17-28)27(21-12-9-19(3)10-13-21)22-16-20(11-14-24(22)29-25)7-5-4-6-8-26(30)31;;/h9-14,16,18H,4-8,15,17,28H2,1-3H3,(H,30,31);2*1H
InChIKeyDRLHKYWWIVUCGO-UHFFFAOYSA-N
XLogP6.90
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.90
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 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride (CID 51050550) is 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCCC(=O)O)cc23)cc1.Cl.Cl.
What is the InChIKey of 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride?
The InChIKey is DRLHKYWWIVUCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2.2ClH/c1-18(2)15-25-23(17-28)27(21-12-9-19(3)10-13-21)22-16-20(11-14-24(22)29-25)7-5-4-6-8-26(30)31;;/h9-14,16,18H,4-8,15,17,28H2,1-3H3,(H,30,31);2*1H.
What are the key properties of 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride?
6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride has a molecular weight of 491.50 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 51050550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).