(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C23H28N4O3S — CID 155516578

IUPAC(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCOCOCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C23H28N4O3S/c1-28-16-29-12-13-30-19-4-2-18(3-5-19)22-6-7-23(31-22)20-14-27(25-24-20)21-15-26-10-8-17(21)9-11-26/h2-7,14,17,21H,8-13,15-16H2,1H3/t21-/m0/s1
InChIKeyAWIKNYBCPAGPHK-NRFANRHFSA-N
MW440.57 g/mol
LogP3.94
Rot. Bonds9

About (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155516578) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155516578
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCOCOCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C23H28N4O3S/c1-28-16-29-12-13-30-19-4-2-18(3-5-19)22-6-7-23(31-22)20-14-27(25-24-20)21-15-26-10-8-17(21)9-11-26/h2-7,14,17,21H,8-13,15-16H2,1H3/t21-/m0/s1
InChIKeyAWIKNYBCPAGPHK-NRFANRHFSA-N
XLogP3.94
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155516578) is (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is COCOCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1.
What is the InChIKey of (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is AWIKNYBCPAGPHK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-28-16-29-12-13-30-19-4-2-18(3-5-19)22-6-7-23(31-22)20-14-27(25-24-20)21-15-26-10-8-17(21)9-11-26/h2-7,14,17,21H,8-13,15-16H2,1H3/t21-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 440.57 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155516578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).