2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone

C21H31N3O2 — CID 125160944

IUPAC2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CN1Cc2ccccc2C1)N1CCC(N2CCC[C@@H](CO)C2)CC1
InChIInChI=1S/C21H31N3O2/c25-16-17-4-3-9-24(12-17)20-7-10-23(11-8-20)21(26)15-22-13-18-5-1-2-6-19(18)14-22/h1-2,5-6,17,20,25H,3-4,7-16H2/t17-/m1/s1
InChIKeyDOXOHCRBARBOKX-QGZVFWFLSA-N
MW357.50 g/mol
LogP1.70
Rot. Bonds4

About 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone

2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 125160944) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
PubChem CID125160944
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CN1Cc2ccccc2C1)N1CCC(N2CCC[C@@H](CO)C2)CC1
InChIInChI=1S/C21H31N3O2/c25-16-17-4-3-9-24(12-17)20-7-10-23(11-8-20)21(26)15-22-13-18-5-1-2-6-19(18)14-22/h1-2,5-6,17,20,25H,3-4,7-16H2/t17-/m1/s1
InChIKeyDOXOHCRBARBOKX-QGZVFWFLSA-N
XLogP1.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

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[(3S)-1-cycloheptylpiperidin-3-yl]methanol
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1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 95862187
(2-amino-1,3-thiazol-4-yl)-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
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1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
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oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone (CID 125160944) is 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone is O=C(CN1Cc2ccccc2C1)N1CCC(N2CCC[C@@H](CO)C2)CC1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is DOXOHCRBARBOKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-16-17-4-3-9-24(12-17)20-7-10-23(11-8-20)21(26)15-22-13-18-5-1-2-6-19(18)14-22/h1-2,5-6,17,20,25H,3-4,7-16H2/t17-/m1/s1.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 357.50 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-1-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 125160944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).