2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone

C21H30N2O2 — CID 96551236

IUPAC2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
SMILESO=C(C[C@H]1OCCc2ccccc21)N1CCC[C@H](N2CCCCC2)C1
InChIInChI=1S/C21H30N2O2/c24-21(15-20-19-9-3-2-7-17(19)10-14-25-20)23-13-6-8-18(16-23)22-11-4-1-5-12-22/h2-3,7,9,18,20H,1,4-6,8,10-16H2/t18-,20+/m0/s1
InChIKeyOCDXOZLLNJDSLV-AZUAARDMSA-N
MW342.48 g/mol
LogP3.17
Rot. Bonds3

About 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone

2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone (PubChem CID 96551236) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
PubChem CID96551236
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
SMILESO=C(C[C@H]1OCCc2ccccc21)N1CCC[C@H](N2CCCCC2)C1
InChIInChI=1S/C21H30N2O2/c24-21(15-20-19-9-3-2-7-17(19)10-14-25-20)23-13-6-8-18(16-23)22-11-4-1-5-12-22/h2-3,7,9,18,20H,1,4-6,8,10-16H2/t18-,20+/m0/s1
InChIKeyOCDXOZLLNJDSLV-AZUAARDMSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 124702915
(2R)-1-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371436
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95157079
3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124701205
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129326457
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
CID 119437274
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide
CID 96542700
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone (CID 96551236) is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone is O=C(C[C@H]1OCCc2ccccc21)N1CCC[C@H](N2CCCCC2)C1.
What is the InChIKey of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone?
The InChIKey is OCDXOZLLNJDSLV-AZUAARDMSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-21(15-20-19-9-3-2-7-17(19)10-14-25-20)23-13-6-8-18(16-23)22-11-4-1-5-12-22/h2-3,7,9,18,20H,1,4-6,8,10-16H2/t18-,20+/m0/s1.
What are the key properties of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone?
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 96551236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).