[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate

C36H38N2O5 — CID 69445549

About [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate

[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate (PubChem CID 69445549) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
• PubChem CID: 69445549
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
• SMILES: Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(CC(=O)OCC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C36H38N2O5/c1-23(2)18-31-30(20-37)35(29-16-10-24(3)11-17-29)34(25(4)38-31)36(41)43-21-27-14-12-26(13-15-27)19-33(40)42-22-32(39)28-8-6-5-7-9-28/h5-17,23H,18-22,37H2,1-4H3
• InChIKey: UNUFZCXKNWWTRA-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

The IUPAC name of [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate (CID 69445549) is [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate.

What is the SMILES notation for [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

The canonical SMILES for [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(CC(=O)OCC(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

The InChIKey is UNUFZCXKNWWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-23(2)18-31-30(20-37)35(29-16-10-24(3)11-17-29)34(25(4)38-31)36(41)43-21-27-14-12-26(13-15-27)19-33(40)42-22-32(39)28-8-6-5-7-9-28/h5-17,23H,18-22,37H2,1-4H3.

What are the key properties of [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate is sourced from PubChem (CID 69445549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).