[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

C40H50N4O3 — CID 87886413

IUPAC[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
SMILESCCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CC)cc2)cc1
InChIInChI=1S/C40H50N4O3/c1-9-27-11-15-29(16-12-27)37-31(21-41)33(19-23(3)4)43-25(7)35(37)39(45)47-40(46)36-26(8)44-34(20-24(5)6)32(22-42)38(36)30-17-13-28(10-2)14-18-30/h11-18,23-24H,9-10,19-22,41-42H2,1-8H3
InChIKeyZMKYWWHBIBNPIS-UHFFFAOYSA-N
MW634.87 g/mol
LogP7.86
Rot. Bonds12

About [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

[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 (PubChem CID 87886413) has the molecular formula C40H50N4O3 and a molecular weight of 634.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87886413
Molecular FormulaC40H50N4O3
Molecular Weight634.87 g/mol
Exact Mass634.39
IUPAC Name[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
SMILESCCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CC)cc2)cc1
InChIInChI=1S/C40H50N4O3/c1-9-27-11-15-29(16-12-27)37-31(21-41)33(19-23(3)4)43-25(7)35(37)39(45)47-40(46)36-26(8)44-34(20-24(5)6)32(22-42)38(36)30-17-13-28(10-2)14-18-30/h11-18,23-24H,9-10,19-22,41-42H2,1-8H3
InChIKeyZMKYWWHBIBNPIS-UHFFFAOYSA-N
XLogP7.86
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
CID 69447188
ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate
CID 69443684
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]urea
CID 174512378
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445549
5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
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-methylphenyl)-6-(2-methylpropyl)-2-propylpyridine-3-carboxylic acid
CID 69442860
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
CID 69446296
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-3-methoxybenzoic acid
CID 69443266
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
CID 174497459
2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride
CID 69448527

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC(=O)c2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is ZMKYWWHBIBNPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O3/c1-9-27-11-15-29(16-12-27)37-31(21-41)33(19-23(3)4)43-25(7)35(37)39(45)47-40(46)36-26(8)44-34(20-24(5)6)32(22-42)38(36)30-17-13-28(10-2)14-18-30/h11-18,23-24H,9-10,19-22,41-42H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 634.87 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87886413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).