2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione

C39H38N4O6 — CID 4075455

About 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 4075455) has the molecular formula C39H38N4O6 and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 4075455
• Molecular Formula: C39H38N4O6
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.28
• IUPAC Name: 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H38N4O6/c44-24-26-11-13-27(14-12-26)35-21-30(23-41-19-17-29(18-20-41)43-34-8-4-3-7-33(34)40-39(43)47)48-38(49-35)28-15-9-25(10-16-28)22-42-36(45)31-5-1-2-6-32(31)37(42)46/h1-16,29-30,35,38,44H,17-24H2,(H,40,47)
• InChIKey: DBKBYAACRKFRSJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 4075455) is 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is DBKBYAACRKFRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O6/c44-24-26-11-13-27(14-12-26)35-21-30(23-41-19-17-29(18-20-41)43-34-8-4-3-7-33(34)40-39(43)47)48-38(49-35)28-15-9-25(10-16-28)22-42-36(45)31-5-1-2-6-32(31)37(42)46/h1-16,29-30,35,38,44H,17-24H2,(H,40,47).

What are the key properties of 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 658.75 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 4075455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).