2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione

C39H39ClN2O6 — CID 6686614

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

2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6686614) has the molecular formula C39H39ClN2O6 and a molecular weight of 667.20 g/mol. Its IUPAC name is 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6686614
• Molecular Formula: C39H39ClN2O6
• Molecular Weight: 667.20 g/mol
• Exact Mass: 666.25
• IUPAC Name: 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C[C@H]1[C@@H](CN2CCC(O)(c3ccc(Cl)cc3)CC2)O[C@@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C39H39ClN2O6/c1-25-34(23-41-20-18-39(46,19-21-41)30-14-16-31(40)17-15-30)47-38(48-35(25)28-10-8-27(24-43)9-11-28)29-12-6-26(7-13-29)22-42-36(44)32-4-2-3-5-33(32)37(42)45/h2-17,25,34-35,38,43,46H,18-24H2,1H3/t25-,34+,35+,38+/m0/s1
• InChIKey: GRLABWYHWAGBGL-GVFODBJCSA-N
• XLogP: 6.40
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.20
LogP ≤ 5	6.40
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-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6686614) is 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is C[C@H]1[C@@H](CN2CCC(O)(c3ccc(Cl)cc3)CC2)O[C@@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is GRLABWYHWAGBGL-GVFODBJCSA-N. The full InChI is InChI=1S/C39H39ClN2O6/c1-25-34(23-41-20-18-39(46,19-21-41)30-14-16-31(40)17-15-30)47-38(48-35(25)28-10-8-27(24-43)9-11-28)29-12-6-26(7-13-29)22-42-36(44)32-4-2-3-5-33(32)37(42)45/h2-17,25,34-35,38,43,46H,18-24H2,1H3/t25-,34+,35+,38+/m0/s1.

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

2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 667.20 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6686614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).