7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

C36H44N2O7 — CID 4215075

About 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 4215075) has the molecular formula C36H44N2O7 and a molecular weight of 616.75 g/mol. Its IUPAC name is 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 4215075
• Molecular Formula: C36H44N2O7
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.31
• IUPAC Name: 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCOCC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H44N2O7/c39-25-26-10-12-28(13-11-26)33-22-31(24-38-18-20-43-21-19-38)44-36(45-33)29-16-14-27(15-17-29)32-7-5-4-6-30(32)23-37-34(40)8-2-1-3-9-35(41)42/h4-7,10-17,31,33,36,39H,1-3,8-9,18-25H2,(H,37,40)(H,41,42)
• InChIKey: XMDIZHNKOMMROH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 4215075) is 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCOCC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The InChIKey is XMDIZHNKOMMROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O7/c39-25-26-10-12-28(13-11-26)33-22-31(24-38-18-20-43-21-19-38)44-36(45-33)29-16-14-27(15-17-29)32-7-5-4-6-30(32)23-37-34(40)8-2-1-3-9-35(41)42/h4-7,10-17,31,33,36,39H,1-3,8-9,18-25H2,(H,37,40)(H,41,42).

What are the key properties of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 616.75 g/mol, XLogP of 5.37, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 4215075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).