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

C37H36N2O6 — CID 3496952

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

2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 3496952) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-[[3-[4-[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-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 3496952
• Molecular Formula: C37H36N2O6
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-[[3-[4-[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(-c2ccc(C3OC(CN4CCOCC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C37H36N2O6/c40-24-25-8-10-28(11-9-25)34-21-31(23-38-16-18-43-19-17-38)44-37(45-34)29-14-12-27(13-15-29)30-5-3-4-26(20-30)22-39-35(41)32-6-1-2-7-33(32)36(39)42/h1-15,20,31,34,37,40H,16-19,21-24H2
• InChIKey: YYVKCOSJVNMWQR-UHFFFAOYSA-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-[4-[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-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 3496952) is 2-[[3-[4-[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-[4-[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-[4-[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(-c2ccc(C3OC(CN4CCOCC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

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

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

2-[[3-[4-[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-[4-[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 3496952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).