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

C37H36N2O6 — CID 6698940

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

2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6698940) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6698940
• Molecular Formula: C37H36N2O6
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H36N2O6/c40-24-25-11-13-27(14-12-25)34-21-31(23-38-15-17-43-18-16-38)44-37(45-34)30-8-4-7-29(20-30)28-6-3-5-26(19-28)22-39-35(41)32-9-1-2-10-33(32)36(39)42/h1-14,19-20,31,34,37,40H,15-18,21-24H2/t31-,34+,37+/m1/s1
• InChIKey: NLKSOJNAPHVRQS-UJOJRLIHSA-N
• XLogP: 5.52
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.52
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-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6698940) is 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is NLKSOJNAPHVRQS-UJOJRLIHSA-N. The full InChI is InChI=1S/C37H36N2O6/c40-24-25-11-13-27(14-12-25)34-21-31(23-38-15-17-43-18-16-38)44-37(45-34)30-8-4-7-29(20-30)28-6-3-5-26(19-28)22-39-35(41)32-9-1-2-10-33(32)36(39)42/h1-14,19-20,31,34,37,40H,15-18,21-24H2/t31-,34+,37+/m1/s1.

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

2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 604.70 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6698940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).