1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate

C30H41ClN2O9 — CID 169435261

About 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate

1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate (PubChem CID 169435261) has the molecular formula C30H41ClN2O9 and a molecular weight of 609.12 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate
• PubChem CID: 169435261
• Molecular Formula: C30H41ClN2O9
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.25
• IUPAC Name: 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate
• SMILES: CCOC(=O)C1=C(COCCNC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C30H41ClN2O9/c1-10-40-26(35)24-21(17-39-16-15-32-27(36)41-29(3,4)5)33(28(37)42-30(6,7)8)18(2)22(25(34)38-9)23(24)19-13-11-12-14-20(19)31/h11-14,23H,10,15-17H2,1-9H3,(H,32,36)
• InChIKey: VLHQPRHTUQTHPK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate?

The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate (CID 169435261) is 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate.

What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate?

The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate is CCOC(=O)C1=C(COCCNC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate?

The InChIKey is VLHQPRHTUQTHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O9/c1-10-40-26(35)24-21(17-39-16-15-32-27(36)41-29(3,4)5)33(28(37)42-30(6,7)8)18(2)22(25(34)38-9)23(24)19-13-11-12-14-20(19)31/h11-14,23H,10,15-17H2,1-9H3,(H,32,36).

What are the key properties of 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate?

1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate has a molecular weight of 609.12 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate is sourced from PubChem (CID 169435261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).