N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide

C41H64N2O4 — CID 6679857

IUPACN-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C41H64N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-23-40(45)42-37-22-20-21-36(30-37)41-46-38(32-43-28-18-15-13-16-19-29-43)31-39(47-41)35-26-24-34(33-44)25-27-35/h20-22,24-27,30,38-39,41,44H,2-19,23,28-29,31-33H2,1H3,(H,42,45)/t38-,39+,41?/m0/s1
InChIKeyPGFXQWFOYUBXCP-ZSUXRSFZSA-N
MW648.97 g/mol
LogP10.41
Rot. Bonds20

About N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide

N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 6679857) has the molecular formula C41H64N2O4 and a molecular weight of 648.97 g/mol. Its IUPAC name is N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

Compound NameN-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
PubChem CID6679857
Molecular FormulaC41H64N2O4
Molecular Weight648.97 g/mol
Exact Mass648.49
IUPAC NameN-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C41H64N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-23-40(45)42-37-22-20-21-36(30-37)41-46-38(32-43-28-18-15-13-16-19-29-43)31-39(47-41)35-26-24-34(33-44)25-27-35/h20-22,24-27,30,38-39,41,44H,2-19,23,28-29,31-33H2,1H3,(H,42,45)/t38-,39+,41?/m0/s1
InChIKeyPGFXQWFOYUBXCP-ZSUXRSFZSA-N
XLogP10.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.97
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3627890
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6672408
N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide
CID 6680110
5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675998
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672398
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
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6672409
N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
CID 6680055
N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
CID 5135948
7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 4994396
N-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
CID 6678450
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6676017

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?
The IUPAC name of N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 6679857) is N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.
What is the SMILES notation for N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?
The canonical SMILES for N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?
The InChIKey is PGFXQWFOYUBXCP-ZSUXRSFZSA-N. The full InChI is InChI=1S/C41H64N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-23-40(45)42-37-22-20-21-36(30-37)41-46-38(32-43-28-18-15-13-16-19-29-43)31-39(47-41)35-26-24-34(33-44)25-27-35/h20-22,24-27,30,38-39,41,44H,2-19,23,28-29,31-33H2,1H3,(H,42,45)/t38-,39+,41?/m0/s1.
What are the key properties of N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?
N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 648.97 g/mol, XLogP of 10.41, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 6679857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).