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

C32H44N2O6 — CID 3627890

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

7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 3627890) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• PubChem CID: 3627890
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H44N2O6/c35-23-24-14-16-25(17-15-24)29-21-28(22-34-18-7-2-1-3-8-19-34)39-32(40-29)26-10-9-11-27(20-26)33-30(36)12-5-4-6-13-31(37)38/h9-11,14-17,20,28-29,32,35H,1-8,12-13,18-19,21-23H2,(H,33,36)(H,37,38)
• InChIKey: VDAFSGRBHHYQQE-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	5.96
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 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid?

The IUPAC name of 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid (CID 3627890) is 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid.

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

The canonical SMILES for 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is VDAFSGRBHHYQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c35-23-24-14-16-25(17-15-24)29-21-28(22-34-18-7-2-1-3-8-19-34)39-32(40-29)26-10-9-11-27(20-26)33-30(36)12-5-4-6-13-31(37)38/h9-11,14-17,20,28-29,32,35H,1-8,12-13,18-19,21-23H2,(H,33,36)(H,37,38).

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

7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 552.71 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 3627890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).