4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride

C27H32Cl2N2O4 — CID 69446993

IUPAC4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2)cc1.Cl.Cl
InChIInChI=1S/C27H30N2O4.2ClH/c1-16(2)13-23-22(14-28)25(20-9-5-17(3)6-10-20)24(18(4)29-23)27(32)33-15-19-7-11-21(12-8-19)26(30)31;;/h5-12,16H,13-15,28H2,1-4H3,(H,30,31);2*1H
InChIKeyQETFKWTUKGFJOU-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.92
Rot. Bonds8

About 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride (PubChem CID 69446993) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride
PubChem CID69446993
Molecular FormulaC27H32Cl2N2O4
Molecular Weight519.47 g/mol
Exact Mass518.17
IUPAC Name4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2)cc1.Cl.Cl
InChIInChI=1S/C27H30N2O4.2ClH/c1-16(2)13-23-22(14-28)25(20-9-5-17(3)6-10-20)24(18(4)29-23)27(32)33-15-19-7-11-21(12-8-19)26(30)31;;/h5-12,16H,13-15,28H2,1-4H3,(H,30,31);2*1H
InChIKeyQETFKWTUKGFJOU-UHFFFAOYSA-N
XLogP5.92
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride (CID 69446993) is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2)cc1.Cl.Cl.
What is the InChIKey of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride?
The InChIKey is QETFKWTUKGFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.2ClH/c1-16(2)13-23-22(14-28)25(20-9-5-17(3)6-10-20)24(18(4)29-23)27(32)33-15-19-7-11-21(12-8-19)26(30)31;;/h5-12,16H,13-15,28H2,1-4H3,(H,30,31);2*1H.
What are the key properties of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride?
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride has a molecular weight of 519.47 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 69446993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).