2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone

C20H22N2O4 — CID 138997816

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(O)(Cc2ccncc2)CC1
InChIInChI=1S/C20H22N2O4/c23-19(16-1-2-17-18(13-16)26-12-11-25-17)22-9-5-20(24,6-10-22)14-15-3-7-21-8-4-15/h1-4,7-8,13,24H,5-6,9-12,14H2
InChIKeyCLXIOCMDPKORTC-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.06
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 138997816) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID138997816
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(O)(Cc2ccncc2)CC1
InChIInChI=1S/C20H22N2O4/c23-19(16-1-2-17-18(13-16)26-12-11-25-17)22-9-5-20(24,6-10-22)14-15-3-7-21-8-4-15/h1-4,7-8,13,24H,5-6,9-12,14H2
InChIKeyCLXIOCMDPKORTC-UHFFFAOYSA-N
XLogP2.06
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
CID 63337216
[4-(2,4-diethoxypyrimidin-5-yl)-4-hydroxypiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 46953479
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone (CID 138997816) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCC(O)(Cc2ccncc2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is CLXIOCMDPKORTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(16-1-2-17-18(13-16)26-12-11-25-17)22-9-5-20(24,6-10-22)14-15-3-7-21-8-4-15/h1-4,7-8,13,24H,5-6,9-12,14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 138997816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).