4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride

C21H25ClN2O4 — CID 175836802

IUPAC4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride
SMILESCl.O=CN1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C21H24N2O4.ClH/c24-15-22-7-5-16(6-8-22)13-27-21-14-26-19(9-20(21)25)12-23-10-17-3-1-2-4-18(17)11-23;/h1-4,9,14-16H,5-8,10-13H2;1H
InChIKeyDMEVIKMUMGCIDR-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.82
Rot. Bonds6

About 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride (PubChem CID 175836802) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride
PubChem CID175836802
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride
SMILESCl.O=CN1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C21H24N2O4.ClH/c24-15-22-7-5-16(6-8-22)13-27-21-14-26-19(9-20(21)25)12-23-10-17-3-1-2-4-18(17)11-23;/h1-4,9,14-16H,5-8,10-13H2;1H
InChIKeyDMEVIKMUMGCIDR-UHFFFAOYSA-N
XLogP2.82
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride 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-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
CID 135152214
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 159163372
2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate
CID 159057783
tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
CID 142383301
5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
CID 166850639
6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile
CID 166850736
5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride?
The IUPAC name of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride (CID 175836802) is 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride?
The canonical SMILES for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride is Cl.O=CN1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride?
The InChIKey is DMEVIKMUMGCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c24-15-22-7-5-16(6-8-22)13-27-21-14-26-19(9-20(21)25)12-23-10-17-3-1-2-4-18(17)11-23;/h1-4,9,14-16H,5-8,10-13H2;1H.
What are the key properties of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride?
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 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-carbaldehyde;hydrochloride is sourced from PubChem (CID 175836802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).