methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate

C36H46N2O5 — CID 142237012

About methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate

methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate (PubChem CID 142237012) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate
• PubChem CID: 142237012
• Molecular Formula: C36H46N2O5
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.34
• IUPAC Name: methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate
• SMILES: COC(=O)c1ccccc1OCCC1(CCN2CCC(N(C(=O)C3=CCC=CO3)c3ccc(C)cc3)CC2)CCCCC1
• InChI: InChI=1S/C36H46N2O5/c1-28-13-15-29(16-14-28)38(34(39)33-12-6-9-26-42-33)30-17-23-37(24-18-30)25-21-36(19-7-3-8-20-36)22-27-43-32-11-5-4-10-31(32)35(40)41-2/h4-5,9-16,26,30H,3,6-8,17-25,27H2,1-2H3
• InChIKey: VOOZXXUXCPSQSK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate?

The IUPAC name of methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate (CID 142237012) is methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate.

What is the SMILES notation for methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate?

The canonical SMILES for methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate is COC(=O)c1ccccc1OCCC1(CCN2CCC(N(C(=O)C3=CCC=CO3)c3ccc(C)cc3)CC2)CCCCC1.

What is the InChIKey of methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate?

The InChIKey is VOOZXXUXCPSQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O5/c1-28-13-15-29(16-14-28)38(34(39)33-12-6-9-26-42-33)30-17-23-37(24-18-30)25-21-36(19-7-3-8-20-36)22-27-43-32-11-5-4-10-31(32)35(40)41-2/h4-5,9-16,26,30H,3,6-8,17-25,27H2,1-2H3.

What are the key properties of methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate?

methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate has a molecular weight of 586.77 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[1-[2-[4-[4-methyl-N-(4H-pyran-2-carbonyl)anilino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzoate is sourced from PubChem (CID 142237012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).