methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C33H36N2O6 — CID 23931019

About methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 23931019) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 23931019
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
• InChI: InChI=1S/C33H36N2O6/c1-39-33(38)28-13-11-27(12-14-28)29-19-30(41-31(20-29)40-23-26-9-7-25(22-36)8-10-26)32(37)35-17-15-34(16-18-35)21-24-5-3-2-4-6-24/h2-14,19,29,31,36H,15-18,20-23H2,1H3/t29-,31+/m0/s1
• InChIKey: WLZDWFOKERMADM-IGYGKHONSA-N
• XLogP: 4.24
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 23931019) is methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is WLZDWFOKERMADM-IGYGKHONSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-39-33(38)28-13-11-27(12-14-28)29-19-30(41-31(20-29)40-23-26-9-7-25(22-36)8-10-26)32(37)35-17-15-34(16-18-35)21-24-5-3-2-4-6-24/h2-14,19,29,31,36H,15-18,20-23H2,1H3/t29-,31+/m0/s1.

What are the key properties of methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 556.66 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 23931019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).