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

C42H64N2O6 — CID 6679626

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

N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 6679626) has the molecular formula C42H64N2O6 and a molecular weight of 692.98 g/mol. Its IUPAC name is N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 6679626
• Molecular Formula: C42H64N2O6
• Molecular Weight: 692.98 g/mol
• Exact Mass: 692.48
• IUPAC Name: N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C42H64N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-40(46)43-31-34-16-22-37(23-17-34)41-49-38(30-39(50-41)36-20-18-35(33-45)19-21-36)32-44-26-24-42(25-27-44)47-28-29-48-42/h16-23,38-39,41,45H,2-15,24-33H2,1H3,(H,43,46)/t38-,39+,41?/m0/s1
• InChIKey: HTISVWLWTQILHV-ZSUXRSFZSA-N
• XLogP: 8.66
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.98
LogP ≤ 5	8.66
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-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 6679626) is N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

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

The canonical SMILES for N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is HTISVWLWTQILHV-ZSUXRSFZSA-N. The full InChI is InChI=1S/C42H64N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-40(46)43-31-34-16-22-37(23-17-34)41-49-38(30-39(50-41)36-20-18-35(33-45)19-21-36)32-44-26-24-42(25-27-44)47-28-29-48-42/h16-23,38-39,41,45H,2-15,24-33H2,1H3,(H,43,46)/t38-,39+,41?/m0/s1.

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

N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 692.98 g/mol, XLogP of 8.66, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 6679626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).