[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate

C32H55N3O6 — CID 139764668

IUPAC[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NC(C)C(=O)c1ccncc1)OC
InChIInChI=1S/C32H55N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-31(37)40-25-29(39-3)26-41-32(38)35-27(2)30(36)28-20-23-33-24-21-28/h20-21,23-24,27,29H,4-19,22,25-26H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyRSYWCISLWMGMDI-UHFFFAOYSA-N
MW577.81 g/mol
LogP7.38
Rot. Bonds25

About [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate

[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate (PubChem CID 139764668) has the molecular formula C32H55N3O6 and a molecular weight of 577.81 g/mol. Its IUPAC name is [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
PubChem CID139764668
Molecular FormulaC32H55N3O6
Molecular Weight577.81 g/mol
Exact Mass577.41
IUPAC Name[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NC(C)C(=O)c1ccncc1)OC
InChIInChI=1S/C32H55N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-31(37)40-25-29(39-3)26-41-32(38)35-27(2)30(36)28-20-23-33-24-21-28/h20-21,23-24,27,29H,4-19,22,25-26H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyRSYWCISLWMGMDI-UHFFFAOYSA-N
XLogP7.38
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate with MolForge

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Related Compounds

carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
N-hexylpyridine-4-carboxamide
CID 3423732
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[2-(3,4-dimethyl-1,3-thiazol-3-ium-5-yl)ethyl]carbamate
CID 54255304
N-pentylpyridine-4-carboxamide
CID 2307296
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate?
The IUPAC name of [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate (CID 139764668) is [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate.
What is the SMILES notation for [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate?
The canonical SMILES for [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NC(C)C(=O)c1ccncc1)OC.
What is the InChIKey of [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate?
The InChIKey is RSYWCISLWMGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-31(37)40-25-29(39-3)26-41-32(38)35-27(2)30(36)28-20-23-33-24-21-28/h20-21,23-24,27,29H,4-19,22,25-26H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate?
[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate has a molecular weight of 577.81 g/mol, XLogP of 7.38, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate is sourced from PubChem (CID 139764668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).