(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate

C29H36N2O7 — CID 69449481

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate (PubChem CID 69449481) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
• PubChem CID: 69449481
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
• SMILES: Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2oc(=O)oc2C)cc1
• InChI: InChI=1S/C29H36N2O7/c1-16(2)13-22-21(14-30-27(33)38-29(6,7)8)25(20-11-9-17(3)10-12-20)24(18(4)31-22)26(32)35-15-23-19(5)36-28(34)37-23/h9-12,16H,13-15H2,1-8H3,(H,30,33)
• InChIKey: CZCOVTAOJVFOIE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 120.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate (CID 69449481) is (5-methyl-2-oxo-1,3-dioxol-4-yl)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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2oc(=O)oc2C)cc1.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

The InChIKey is CZCOVTAOJVFOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-16(2)13-22-21(14-30-27(33)38-29(6,7)8)25(20-11-9-17(3)10-12-20)24(18(4)31-22)26(32)35-15-23-19(5)36-28(34)37-23/h9-12,16H,13-15H2,1-8H3,(H,30,33).

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate is sourced from PubChem (CID 69449481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).