ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

C34H51N3O4 — CID 126758412

About ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 126758412) has the molecular formula C34H51N3O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
• PubChem CID: 126758412
• Molecular Formula: C34H51N3O4
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.39
• IUPAC Name: ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(COCC4CCN(CC(C)(C)O)CC4)c3)[C@@H](C)C2)cc1
• InChI: InChI=1S/C34H51N3O4/c1-6-41-33(38)32-12-10-28(11-13-32)21-36-19-26(2)37(27(3)20-36)22-30-8-7-9-31(18-30)24-40-23-29-14-16-35(17-15-29)25-34(4,5)39/h7-13,18,26-27,29,39H,6,14-17,19-25H2,1-5H3/t26-,27+
• InChIKey: YRNAYFNQKZFCLX-MKPDMIMOSA-N
• XLogP: 4.96
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?

The IUPAC name of ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (CID 126758412) is ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?

The canonical SMILES for ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(COCC4CCN(CC(C)(C)O)CC4)c3)[C@@H](C)C2)cc1.

What is the InChIKey of ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?

The InChIKey is YRNAYFNQKZFCLX-MKPDMIMOSA-N. The full InChI is InChI=1S/C34H51N3O4/c1-6-41-33(38)32-12-10-28(11-13-32)21-36-19-26(2)37(27(3)20-36)22-30-8-7-9-31(18-30)24-40-23-29-14-16-35(17-15-29)25-34(4,5)39/h7-13,18,26-27,29,39H,6,14-17,19-25H2,1-5H3/t26-,27+.

What are the key properties of ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?

ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 565.80 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(3R,5S)-4-[[3-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxymethyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 126758412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).