2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde

C26H26N6O2 — CID 90025361

IUPAC2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde
SMILESO=CCN1CC2CCC1CN2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1
InChIInChI=1S/C26H26N6O2/c33-12-11-31-16-22-5-4-21(31)17-32(22)15-20-3-1-18-13-23(6-7-24(18)29-20)34-26-8-2-19(14-27-26)25-9-10-28-30-25/h1-3,6-10,12-14,21-22H,4-5,11,15-17H2,(H,28,30)
InChIKeyLMEOMHGKKZOQPS-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.66
Rot. Bonds7

About 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde

2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde (PubChem CID 90025361) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde
PubChem CID90025361
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde
SMILESO=CCN1CC2CCC1CN2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1
InChIInChI=1S/C26H26N6O2/c33-12-11-31-16-22-5-4-21(31)17-32(22)15-20-3-1-18-13-23(6-7-24(18)29-20)34-26-8-2-19(14-27-26)25-9-10-28-30-25/h1-3,6-10,12-14,21-22H,4-5,11,15-17H2,(H,28,30)
InChIKeyLMEOMHGKKZOQPS-UHFFFAOYSA-N
XLogP3.66
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde?
The IUPAC name of 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde (CID 90025361) is 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde is O=CCN1CC2CCC1CN2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1.
What is the InChIKey of 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde?
The InChIKey is LMEOMHGKKZOQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c33-12-11-31-16-22-5-4-21(31)17-32(22)15-20-3-1-18-13-23(6-7-24(18)29-20)34-26-8-2-19(14-27-26)25-9-10-28-30-25/h1-3,6-10,12-14,21-22H,4-5,11,15-17H2,(H,28,30).
What are the key properties of 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde?
2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde has a molecular weight of 454.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetaldehyde is sourced from PubChem (CID 90025361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).