4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid

C21H24N2O5 — CID 135152201

IUPAC4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C21H24N2O5/c24-19-9-18(12-22-10-16-3-1-2-4-17(16)11-22)27-14-20(19)28-13-15-5-7-23(8-6-15)21(25)26/h1-4,9,14-15H,5-8,10-13H2,(H,25,26)
InChIKeyCIOMZQCVQUGQNX-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.92
Rot. Bonds5

About 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 135152201) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID135152201
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C21H24N2O5/c24-19-9-18(12-22-10-16-3-1-2-4-17(16)11-22)27-14-20(19)28-13-15-5-7-23(8-6-15)21(25)26/h1-4,9,14-15H,5-8,10-13H2,(H,25,26)
InChIKeyCIOMZQCVQUGQNX-UHFFFAOYSA-N
XLogP2.92
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid (CID 135152201) is 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is CIOMZQCVQUGQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19-9-18(12-22-10-16-3-1-2-4-17(16)11-22)27-14-20(19)28-13-15-5-7-23(8-6-15)21(25)26/h1-4,9,14-15H,5-8,10-13H2,(H,25,26).
What are the key properties of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135152201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).