6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

C41H55N3O5 — CID 3606751

About 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 3606751) has the molecular formula C41H55N3O5 and a molecular weight of 669.91 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 3606751
• Molecular Formula: C41H55N3O5
• Molecular Weight: 669.91 g/mol
• Exact Mass: 669.41
• IUPAC Name: 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCCCC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H55N3O5/c1-30-38(28-44-24-9-4-3-5-10-25-44)48-41(49-40(30)35-17-15-32(29-45)16-18-35)36-21-19-34(20-22-36)37-13-11-12-33(26-37)27-43-39(47)14-7-6-8-23-42-31(2)46/h11-13,15-22,26,30,38,40-41,45H,3-10,14,23-25,27-29H2,1-2H3,(H,42,46)(H,43,47)
• InChIKey: GWLYPZNDMGFEHP-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.91
LogP ≤ 5	7.22
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 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 3606751) is 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCCCCC4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The InChIKey is GWLYPZNDMGFEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O5/c1-30-38(28-44-24-9-4-3-5-10-25-44)48-41(49-40(30)35-17-15-32(29-45)16-18-35)36-21-19-34(20-22-36)37-13-11-12-33(26-37)27-43-39(47)14-7-6-8-23-42-31(2)46/h11-13,15-22,26,30,38,40-41,45H,3-10,14,23-25,27-29H2,1-2H3,(H,42,46)(H,43,47).

What are the key properties of 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 669.91 g/mol, XLogP of 7.22, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 3606751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).