triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate

C36H51N3O8 — CID 10189806

About triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate

triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate (PubChem CID 10189806) has the molecular formula C36H51N3O8 and a molecular weight of 653.82 g/mol. Its IUPAC name is triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate.

Molecular Properties

• Compound Name: triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate
• PubChem CID: 10189806
• Molecular Formula: C36H51N3O8
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.37
• IUPAC Name: triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate
• SMILES: CCOC(=O)C(CCC1(CCN2CCC(N(C(=O)c3ccco3)c3ccc(C)cn3)CC2)CCCCC1)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C36H51N3O8/c1-5-44-32(41)36(33(42)45-6-2,34(43)46-7-3)20-19-35(17-9-8-10-18-35)21-24-38-22-15-28(16-23-38)39(30-14-13-27(4)26-37-30)31(40)29-12-11-25-47-29/h11-14,25-26,28H,5-10,15-24H2,1-4H3
• InChIKey: LRGTXGWBWAZOMM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 128.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate?

The IUPAC name of triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate (CID 10189806) is triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate.

What is the SMILES notation for triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate?

The canonical SMILES for triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate is CCOC(=O)C(CCC1(CCN2CCC(N(C(=O)c3ccco3)c3ccc(C)cn3)CC2)CCCCC1)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate?

The InChIKey is LRGTXGWBWAZOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O8/c1-5-44-32(41)36(33(42)45-6-2,34(43)46-7-3)20-19-35(17-9-8-10-18-35)21-24-38-22-15-28(16-23-38)39(30-14-13-27(4)26-37-30)31(40)29-12-11-25-47-29/h11-14,25-26,28H,5-10,15-24H2,1-4H3.

What are the key properties of triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate?

triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate has a molecular weight of 653.82 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate is sourced from PubChem (CID 10189806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).