8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid

C40H52N2O6 — CID 3329777

About 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid

8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 3329777) has the molecular formula C40H52N2O6 and a molecular weight of 656.86 g/mol. Its IUPAC name is 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 3329777
• Molecular Formula: C40H52N2O6
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.38
• IUPAC Name: 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H52N2O6/c43-29-30-16-18-32(19-17-30)37-26-35(28-42-24-10-4-1-5-11-25-42)47-40(48-37)33-22-20-31(21-23-33)36-13-9-8-12-34(36)27-41-38(44)14-6-2-3-7-15-39(45)46/h8-9,12-13,16-23,35,37,40,43H,1-7,10-11,14-15,24-29H2,(H,41,44)(H,45,46)
• InChIKey: KHGNHNBWGQOBIG-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 3329777) is 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is KHGNHNBWGQOBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O6/c43-29-30-16-18-32(19-17-30)37-26-35(28-42-24-10-4-1-5-11-25-42)47-40(48-37)33-22-20-31(21-23-33)36-13-9-8-12-34(36)27-41-38(44)14-6-2-3-7-15-39(45)46/h8-9,12-13,16-23,35,37,40,43H,1-7,10-11,14-15,24-29H2,(H,41,44)(H,45,46).

What are the key properties of 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 656.86 g/mol, XLogP of 7.70, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 3329777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).