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

C28H32N2O5 — CID 69447188

IUPAC4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
SMILESCOc1cc(COC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)ccc1C(=O)O
InChIInChI=1S/C28H32N2O5/c1-16(2)12-23-22(14-29)26(20-9-6-17(3)7-10-20)25(18(4)30-23)28(33)35-15-19-8-11-21(27(31)32)24(13-19)34-5/h6-11,13,16H,12,14-15,29H2,1-5H3,(H,31,32)
InChIKeyBMFGBJLKLWOPAJ-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.09
Rot. Bonds9

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

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid (PubChem CID 69447188) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
PubChem CID69447188
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
SMILESCOc1cc(COC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)ccc1C(=O)O
InChIInChI=1S/C28H32N2O5/c1-16(2)12-23-22(14-29)26(20-9-6-17(3)7-10-20)25(18(4)30-23)28(33)35-15-19-8-11-21(27(31)32)24(13-19)34-5/h6-11,13,16H,12,14-15,29H2,1-5H3,(H,31,32)
InChIKeyBMFGBJLKLWOPAJ-UHFFFAOYSA-N
XLogP5.09
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-3-methoxybenzoic acid
CID 69443266
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
CID 69447127
[5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carbonyl] 5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 87886413
5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445549
ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate
CID 69443684
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
CID 142756043
(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 69443389
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzene-1,3-dicarboxylic acid
CID 69444528
(5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 142756016
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
CID 142756096

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid (CID 69447188) is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid is COc1cc(COC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid?
The InChIKey is BMFGBJLKLWOPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-16(2)12-23-22(14-29)26(20-9-6-17(3)7-10-20)25(18(4)30-23)28(33)35-15-19-8-11-21(27(31)32)24(13-19)34-5/h6-11,13,16H,12,14-15,29H2,1-5H3,(H,31,32).
What are the key properties of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid?
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-methoxybenzoic acid is sourced from PubChem (CID 69447188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).