(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone

C31H33IN2O4 — CID 23789705

About (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone

(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23789705) has the molecular formula C31H33IN2O4 and a molecular weight of 624.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 23789705
• Molecular Formula: C31H33IN2O4
• Molecular Weight: 624.52 g/mol
• Exact Mass: 624.15
• IUPAC Name: (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: O=C(C1=C[C@H](c2ccc(I)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H33IN2O4/c32-28-12-10-26(11-13-28)27-18-29(38-30(19-27)37-22-25-8-6-24(21-35)7-9-25)31(36)34-16-14-33(15-17-34)20-23-4-2-1-3-5-23/h1-13,18,27,30,35H,14-17,19-22H2/t27-,30+/m0/s1
• InChIKey: NRASGSMUMYHEHT-BHBYDHKZSA-N
• XLogP: 5.06
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

The IUPAC name of (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23789705) is (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone is O=C(C1=C[C@H](c2ccc(I)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

The InChIKey is NRASGSMUMYHEHT-BHBYDHKZSA-N. The full InChI is InChI=1S/C31H33IN2O4/c32-28-12-10-26(11-13-28)27-18-29(38-30(19-27)37-22-25-8-6-24(21-35)7-9-25)31(36)34-16-14-33(15-17-34)20-23-4-2-1-3-5-23/h1-13,18,27,30,35H,14-17,19-22H2/t27-,30+/m0/s1.

What are the key properties of (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 624.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23789705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).