(2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate

C33H40N2O6 — CID 91398348

About (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate

(2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate (PubChem CID 91398348) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
• PubChem CID: 91398348
• Molecular Formula: C33H40N2O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.29
• IUPAC Name: (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
• SMILES: CC(=O)Oc1ccccc1COC(=O)c1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C33H40N2O6/c1-20(2)17-27-26(18-34-32(38)41-33(6,7)8)30(24-15-13-21(3)14-16-24)29(22(4)35-27)31(37)39-19-25-11-9-10-12-28(25)40-23(5)36/h9-16,20H,17-19H2,1-8H3,(H,34,38)
• InChIKey: VIDRDNUGTGJODJ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

The IUPAC name of (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate (CID 91398348) is (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate.

What is the SMILES notation for (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

The canonical SMILES for (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate is CC(=O)Oc1ccccc1COC(=O)c1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1.

What is the InChIKey of (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

The InChIKey is VIDRDNUGTGJODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-20(2)17-27-26(18-34-32(38)41-33(6,7)8)30(24-15-13-21(3)14-16-24)29(22(4)35-27)31(37)39-19-25-11-9-10-12-28(25)40-23(5)36/h9-16,20H,17-19H2,1-8H3,(H,34,38).

What are the key properties of (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

(2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate is sourced from PubChem (CID 91398348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).