N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide

C45H64N2O5 — CID 3551870

About N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 3551870) has the molecular formula C45H64N2O5 and a molecular weight of 713.02 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide
• PubChem CID: 3551870
• Molecular Formula: C45H64N2O5
• Molecular Weight: 713.02 g/mol
• Exact Mass: 712.48
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CO)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C45H64N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-42(50)46-39-23-18-22-38(31-39)45-51-41(32-47-30-19-24-40(47)34-49)43(36-20-15-14-16-21-36)44(52-45)37-28-26-35(33-48)27-29-37/h14-16,18,20-23,26-29,31,40-41,43-45,48-49H,2-13,17,19,24-25,30,32-34H2,1H3,(H,46,50)
• InChIKey: NFGPPEJCBBKOLM-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.02
LogP ≤ 5	9.99
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 N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 3551870) is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide.

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

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3CO)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is NFGPPEJCBBKOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-42(50)46-39-23-18-22-38(31-39)45-51-41(32-47-30-19-24-40(47)34-49)43(36-20-15-14-16-21-36)44(52-45)37-28-26-35(33-48)27-29-37/h14-16,18,20-23,26-29,31,40-41,43-45,48-49H,2-13,17,19,24-25,30,32-34H2,1H3,(H,46,50).

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 713.02 g/mol, XLogP of 9.99, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 3551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).