6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide

C33H45N3O7 — CID 5058192

About 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 5058192) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 5058192
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H45N3O7/c1-24(38)34-15-4-2-3-8-31(39)35-28-7-5-6-27(20-28)32-42-29(21-30(43-32)26-11-9-25(23-37)10-12-26)22-36-16-13-33(14-17-36)40-18-19-41-33/h5-7,9-12,20,29-30,32,37H,2-4,8,13-19,21-23H2,1H3,(H,34,38)(H,35,39)
• InChIKey: HKZYAWOEUDOSGA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 5058192) is 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is HKZYAWOEUDOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-24(38)34-15-4-2-3-8-31(39)35-28-7-5-6-27(20-28)32-42-29(21-30(43-32)26-11-9-25(23-37)10-12-26)22-36-16-13-33(14-17-36)40-18-19-41-33/h5-7,9-12,20,29-30,32,37H,2-4,8,13-19,21-23H2,1H3,(H,34,38)(H,35,39).

What are the key properties of 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 595.74 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 5058192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).