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

C34H33N5O5 — CID 4568367

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

2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 4568367) has the molecular formula C34H33N5O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4568367
• Molecular Formula: C34H33N5O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.25
• IUPAC Name: 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H33N5O5/c40-22-23-6-8-24(9-7-23)30-20-27(21-37-16-18-38(19-17-37)34-35-14-3-15-36-34)43-33(44-30)25-10-12-26(13-11-25)39-31(41)28-4-1-2-5-29(28)32(39)42/h1-15,27,30,33,40H,16-22H2
• InChIKey: SQYNWNVZGHBWHT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 4568367) is 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-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]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is SQYNWNVZGHBWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O5/c40-22-23-6-8-24(9-7-23)30-20-27(21-37-16-18-38(19-17-37)34-35-14-3-15-36-34)43-33(44-30)25-10-12-26(13-11-25)39-31(41)28-4-1-2-5-29(28)32(39)42/h1-15,27,30,33,40H,16-22H2.

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

2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 591.67 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4568367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).