4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid

C22H24N2O5 — CID 154989491

IUPAC4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2coc(Cn3cc4ccccc4c3)cc2=O)CC1
InChIInChI=1S/C22H24N2O5/c25-20-11-19(14-23-12-17-3-1-2-4-18(17)13-23)29-15-21(20)28-10-7-16-5-8-24(9-6-16)22(26)27/h1-4,11-13,15-16H,5-10,14H2,(H,26,27)
InChIKeyPEIKQHCGEUJDKK-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.80
Rot. Bonds6

About 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid

4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid (PubChem CID 154989491) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid
PubChem CID154989491
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2coc(Cn3cc4ccccc4c3)cc2=O)CC1
InChIInChI=1S/C22H24N2O5/c25-20-11-19(14-23-12-17-3-1-2-4-18(17)13-23)29-15-21(20)28-10-7-16-5-8-24(9-6-16)22(26)27/h1-4,11-13,15-16H,5-10,14H2,(H,26,27)
InChIKeyPEIKQHCGEUJDKK-UHFFFAOYSA-N
XLogP3.80
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 135152201
2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one
CID 135151861
2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
CID 154989493
5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
CID 135152238
4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid
CID 87668157
4-[2-(4-chloro-2-cyanophenoxy)ethyl]piperidine-1-carboxylic acid
CID 123553778
N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135152138
ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
CID 135152214
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
1-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]ethanone
CID 53150747
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide
CID 135151976

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid (CID 154989491) is 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCOc2coc(Cn3cc4ccccc4c3)cc2=O)CC1.
What is the InChIKey of 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid?
The InChIKey is PEIKQHCGEUJDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-20-11-19(14-23-12-17-3-1-2-4-18(17)13-23)29-15-21(20)28-10-7-16-5-8-24(9-6-16)22(26)27/h1-4,11-13,15-16H,5-10,14H2,(H,26,27).
What are the key properties of 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid?
4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154989491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).