1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C31H38N6O3Si — CID 123777666

IUPAC1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2Cc1ccc2cc(Oc3ccc(-c4ccnn4COCC[Si](C)(C)C)cn3)ccc2n1
InChIInChI=1S/C31H38N6O3Si/c1-22(38)36-20-26-16-27(36)19-35(26)18-25-7-5-23-15-28(8-9-29(23)34-25)40-31-10-6-24(17-32-31)30-11-12-33-37(30)21-39-13-14-41(2,3)4/h5-12,15,17,26-27H,13-14,16,18-21H2,1-4H3
InChIKeyDKSCPDNMICQGJE-UHFFFAOYSA-N
MW570.77 g/mol
LogP5.40
Rot. Bonds10

About 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 123777666) has the molecular formula C31H38N6O3Si and a molecular weight of 570.77 g/mol. Its IUPAC name is 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID123777666
Molecular FormulaC31H38N6O3Si
Molecular Weight570.77 g/mol
Exact Mass570.28
IUPAC Name1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2Cc1ccc2cc(Oc3ccc(-c4ccnn4COCC[Si](C)(C)C)cn3)ccc2n1
InChIInChI=1S/C31H38N6O3Si/c1-22(38)36-20-26-16-27(36)19-35(26)18-25-7-5-23-15-28(8-9-29(23)34-25)40-31-10-6-24(17-32-31)30-11-12-33-37(30)21-39-13-14-41(2,3)4/h5-12,15,17,26-27H,13-14,16,18-21H2,1-4H3
InChIKeyDKSCPDNMICQGJE-UHFFFAOYSA-N
XLogP5.40
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Related Compounds

1-(4-Methyl-piperazin-1-yl)-2-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-quinolin-7-yloxy]-ethanone
CID 10276818
Dihydropyrrolopyrazole, 14a
CID 21992630
Dihydropyrrolopyrazole, 19
CID 24776252
1-[4-[2-[4-(1-Phenylpyrazol-4-yl)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
CID 70683518
US9573957, Example 129
CID 117819833
US9573957, Example 149
CID 117820243
US9573957, Example 128
CID 117820536
US9573957, Example 118
CID 117820661
US9573957, Example 140
CID 117820767
US9573957, Example 123
CID 117820882
US9573957, Example 60
CID 137528469
US9573957, Example 147
CID 117820242

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 123777666) is 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2Cc1ccc2cc(Oc3ccc(-c4ccnn4COCC[Si](C)(C)C)cn3)ccc2n1.
What is the InChIKey of 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is DKSCPDNMICQGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3Si/c1-22(38)36-20-26-16-27(36)19-35(26)18-25-7-5-23-15-28(8-9-29(23)34-25)40-31-10-6-24(17-32-31)30-11-12-33-37(30)21-39-13-14-41(2,3)4/h5-12,15,17,26-27H,13-14,16,18-21H2,1-4H3.
What are the key properties of 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 570.77 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 123777666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).