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

C41H62N2O6 — CID 4280376

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

N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 4280376) has the molecular formula C41H62N2O6 and a molecular weight of 678.95 g/mol. Its IUPAC name is N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
• PubChem CID: 4280376
• Molecular Formula: C41H62N2O6
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.46
• IUPAC Name: N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2OC(CN3CCC4(CC3)OCCO4)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C41H62N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-39(45)42-36-17-15-16-35(29-36)40-48-37(30-38(49-40)34-21-19-33(32-44)20-22-34)31-43-25-23-41(24-26-43)46-27-28-47-41/h15-17,19-22,29,37-38,40,44H,2-14,18,23-28,30-32H2,1H3,(H,42,45)
• InChIKey: PRBCRPUFMWLOSU-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 4280376) is N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

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

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

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

The InChIKey is PRBCRPUFMWLOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-39(45)42-36-17-15-16-35(29-36)40-48-37(30-38(49-40)34-21-19-33(32-44)20-22-34)31-43-25-23-41(24-26-43)46-27-28-47-41/h15-17,19-22,29,37-38,40,44H,2-14,18,23-28,30-32H2,1H3,(H,42,45).

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

N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 678.95 g/mol, XLogP of 8.98, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 4280376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).