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

C34H47N3O7 — CID 3471094

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

6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 3471094) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 3471094
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1ccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H47N3O7/c1-25(39)35-16-4-2-3-5-32(40)36-22-26-6-12-29(13-7-26)33-43-30(21-31(44-33)28-10-8-27(24-38)9-11-28)23-37-17-14-34(15-18-37)41-19-20-42-34/h6-13,30-31,33,38H,2-5,14-24H2,1H3,(H,35,39)(H,36,40)
• InChIKey: OKSWECGYIPNWSN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	3.88
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-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 3471094) is 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1ccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is OKSWECGYIPNWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-25(39)35-16-4-2-3-5-32(40)36-22-26-6-12-29(13-7-26)33-43-30(21-31(44-33)28-10-8-27(24-38)9-11-28)23-37-17-14-34(15-18-37)41-19-20-42-34/h6-13,30-31,33,38H,2-5,14-24H2,1H3,(H,35,39)(H,36,40).

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

6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 609.76 g/mol, XLogP of 3.88, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 3471094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).