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

C36H41N3O5 — CID 3659055

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

2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 3659055) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 3659055
• Molecular Formula: C36H41N3O5
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.30
• IUPAC Name: 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC1C(CN2CCCC2CN2CCCC2)OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H41N3O5/c1-24-32(22-38-20-6-7-29(38)21-37-18-4-5-19-37)43-36(44-33(24)26-12-10-25(23-40)11-13-26)27-14-16-28(17-15-27)39-34(41)30-8-2-3-9-31(30)35(39)42/h2-3,8-17,24,29,32-33,36,40H,4-7,18-23H2,1H3
• InChIKey: NWPQDXHUIWHXDJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 3659055) is 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is CC1C(CN2CCCC2CN2CCCC2)OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is NWPQDXHUIWHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-24-32(22-38-20-6-7-29(38)21-37-18-4-5-19-37)43-36(44-33(24)26-12-10-25(23-40)11-13-26)27-14-16-28(17-15-27)39-34(41)30-8-2-3-9-31(30)35(39)42/h2-3,8-17,24,29,32-33,36,40H,4-7,18-23H2,1H3.

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

2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 595.74 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 3659055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).