2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione

C32H34N2O5 — CID 6693268

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

2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6693268) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6693268
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H34N2O5/c35-21-23-10-12-24(13-11-23)29-18-26(20-33-16-4-1-5-17-33)38-32(39-29)25-14-8-22(9-15-25)19-34-30(36)27-6-2-3-7-28(27)31(34)37/h2-3,6-15,26,29,32,35H,1,4-5,16-21H2/t26-,29+,32+/m0/s1
• InChIKey: LRNLRAYYPKKNJR-MRPJDYLLSA-N
• XLogP: 5.01
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6693268) is 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is LRNLRAYYPKKNJR-MRPJDYLLSA-N. The full InChI is InChI=1S/C32H34N2O5/c35-21-23-10-12-24(13-11-23)29-18-26(20-33-16-4-1-5-17-33)38-32(39-29)25-14-8-22(9-15-25)19-34-30(36)27-6-2-3-7-28(27)31(34)37/h2-3,6-15,26,29,32,35H,1,4-5,16-21H2/t26-,29+,32+/m0/s1.

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

2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 526.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6693268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).