[3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate

C22H22ClN5O5 — CID 118364200

IUPAC[3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate
SMILESCOCCOc1ccc(Cl)c(-c2ccc(OC3CN(OC(=O)Nc4cccnn4)C3)nc2)c1
InChIInChI=1S/C22H22ClN5O5/c1-30-9-10-31-16-5-6-19(23)18(11-16)15-4-7-21(24-12-15)32-17-13-28(14-17)33-22(29)26-20-3-2-8-25-27-20/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,26,27,29)
InChIKeyRAAXVXHWAVFFQQ-UHFFFAOYSA-N
MW471.90 g/mol
LogP3.44
Rot. Bonds9

About [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate

[3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate (PubChem CID 118364200) has the molecular formula C22H22ClN5O5 and a molecular weight of 471.90 g/mol. Its IUPAC name is [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate.

Molecular Properties

Compound Name[3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate
PubChem CID118364200
Molecular FormulaC22H22ClN5O5
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC Name[3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate
SMILESCOCCOc1ccc(Cl)c(-c2ccc(OC3CN(OC(=O)Nc4cccnn4)C3)nc2)c1
InChIInChI=1S/C22H22ClN5O5/c1-30-9-10-31-16-5-6-19(23)18(11-16)15-4-7-21(24-12-15)32-17-13-28(14-17)33-22(29)26-20-3-2-8-25-27-20/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,26,27,29)
InChIKeyRAAXVXHWAVFFQQ-UHFFFAOYSA-N
XLogP3.44
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate?
The IUPAC name of [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate (CID 118364200) is [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate.
What is the SMILES notation for [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate?
The canonical SMILES for [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate is COCCOc1ccc(Cl)c(-c2ccc(OC3CN(OC(=O)Nc4cccnn4)C3)nc2)c1.
What is the InChIKey of [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate?
The InChIKey is RAAXVXHWAVFFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5/c1-30-9-10-31-16-5-6-19(23)18(11-16)15-4-7-21(24-12-15)32-17-13-28(14-17)33-22(29)26-20-3-2-8-25-27-20/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,26,27,29).
What are the key properties of [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate?
[3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate has a molecular weight of 471.90 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[2-chloro-5-(2-methoxyethoxy)phenyl]-2-pyridinyl]oxy]azetidin-1-yl] N-pyridazin-3-ylcarbamate is sourced from PubChem (CID 118364200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).