2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C38H38N2O6 — CID 5075695

About 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 5075695) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 5075695
• Molecular Formula: C38H38N2O6
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.27
• IUPAC Name: 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CC1C(CN2CCC(O)C2)OC(c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C38H38N2O6/c1-24-34(22-39-18-17-31(42)21-39)45-38(46-35(24)28-11-9-25(23-41)10-12-28)29-15-13-27(14-16-29)30-6-4-5-26(19-30)20-40-36(43)32-7-2-3-8-33(32)37(40)44/h2-16,19,24,31,34-35,38,41-42H,17-18,20-23H2,1H3
• InChIKey: UHVGPHIGMAKFIS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 5075695) is 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is CC1C(CN2CCC(O)C2)OC(c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is UHVGPHIGMAKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-24-34(22-39-18-17-31(42)21-39)45-38(46-35(24)28-11-9-25(23-41)10-12-28)29-15-13-27(14-16-29)30-6-4-5-26(19-30)20-40-36(43)32-7-2-3-8-33(32)37(40)44/h2-16,19,24,31,34-35,38,41-42H,17-18,20-23H2,1H3.

What are the key properties of 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 618.73 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 5075695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).