(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate

C29H34N2O4 — CID 69443389

IUPAC(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2c(C)nc(CC(C)(C)C)c(CN)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H34N2O4/c1-18-7-11-21(12-8-18)26-23(16-30)24(15-29(3,4)5)31-19(2)25(26)28(33)35-17-20-9-13-22(14-10-20)27(32)34-6/h7-14H,15-17,30H2,1-6H3
InChIKeyJTYPPQDNKIPLJH-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.56
Rot. Bonds7

About (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate

(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate (PubChem CID 69443389) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
PubChem CID69443389
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2c(C)nc(CC(C)(C)C)c(CN)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H34N2O4/c1-18-7-11-21(12-8-18)26-23(16-30)24(15-29(3,4)5)31-19(2)25(26)28(33)35-17-20-9-13-22(14-10-20)27(32)34-6/h7-14H,15-17,30H2,1-6H3
InChIKeyJTYPPQDNKIPLJH-UHFFFAOYSA-N
XLogP5.56
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate 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
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
CID 69447188
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445549
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid;dihydrochloride
CID 51051331
[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]methanol
CID 141115115
(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69444935
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-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carbonyl] 5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 87886413
[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(phenoxymethyl)-3-pyridinyl]methanamine
CID 141115103
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
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
CID 11996845

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate (CID 69443389) is (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate is COC(=O)c1ccc(COC(=O)c2c(C)nc(CC(C)(C)C)c(CN)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
The InChIKey is JTYPPQDNKIPLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-18-7-11-21(12-8-18)26-23(16-30)24(15-29(3,4)5)31-19(2)25(26)28(33)35-17-20-9-13-22(14-10-20)27(32)34-6/h7-14H,15-17,30H2,1-6H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 69443389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).