[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate

C33H56N4O5 — CID 70342569

IUPAC[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC(=O)C1(COC(=O)NCc2ccccn2)CNC1
InChIInChI=1S/C33H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-36-31(39)41-24-21-30(38)33(26-34-27-33)28-42-32(40)37-25-29-20-17-19-22-35-29/h17,19-20,22,34H,2-16,18,21,23-28H2,1H3,(H,36,39)(H,37,40)
InChIKeyJIUDRPHJWNCVHM-UHFFFAOYSA-N
MW588.83 g/mol
LogP6.84
Rot. Bonds25

About [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate

[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate (PubChem CID 70342569) has the molecular formula C33H56N4O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate
PubChem CID70342569
Molecular FormulaC33H56N4O5
Molecular Weight588.83 g/mol
Exact Mass588.43
IUPAC Name[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC(=O)C1(COC(=O)NCc2ccccn2)CNC1
InChIInChI=1S/C33H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-36-31(39)41-24-21-30(38)33(26-34-27-33)28-42-32(40)37-25-29-20-17-19-22-35-29/h17,19-20,22,34H,2-16,18,21,23-28H2,1H3,(H,36,39)(H,37,40)
InChIKeyJIUDRPHJWNCVHM-UHFFFAOYSA-N
XLogP6.84
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
CID 54369278
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
CID 21463392
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 19886489
[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
CID 19000023
3-ethyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55165709
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate?
The IUPAC name of [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate (CID 70342569) is [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate.
What is the SMILES notation for [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate?
The canonical SMILES for [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCC(=O)C1(COC(=O)NCc2ccccn2)CNC1.
What is the InChIKey of [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate?
The InChIKey is JIUDRPHJWNCVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-36-31(39)41-24-21-30(38)33(26-34-27-33)28-42-32(40)37-25-29-20-17-19-22-35-29/h17,19-20,22,34H,2-16,18,21,23-28H2,1H3,(H,36,39)(H,37,40).
What are the key properties of [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate?
[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate has a molecular weight of 588.83 g/mol, XLogP of 6.84, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate is sourced from PubChem (CID 70342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).