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

C16H22N2O2 — CID 124570696

IUPAC2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CNCCN1C(=O)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C16H22N2O2/c1-12-11-17-7-8-18(12)16(19)10-15-14-5-3-2-4-13(14)6-9-20-15/h2-5,12,15,17H,6-11H2,1H3/t12-,15+/m1/s1
InChIKeyIQAVOOPKGCYWIG-DOMZBBRYSA-N
MW274.36 g/mol
LogP1.51
Rot. Bonds2

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

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone (PubChem CID 124570696) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
PubChem CID124570696
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CNCCN1C(=O)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C16H22N2O2/c1-12-11-17-7-8-18(12)16(19)10-15-14-5-3-2-4-13(14)6-9-20-15/h2-5,12,15,17H,6-11H2,1H3/t12-,15+/m1/s1
InChIKeyIQAVOOPKGCYWIG-DOMZBBRYSA-N
XLogP1.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-(3,4-dihydro-1H-isochromen-1-yl)-3-morpholin-2-ylpropan-2-one
CID 116586320
2-(3,4-dihydro-1H-isochromen-1-yl)-N-piperidin-3-ylacetamide
CID 119428540
1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
CID 119437274
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 97072547
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 124556470
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124701205

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone (CID 124570696) is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone is C[C@@H]1CNCCN1C(=O)C[C@@H]1OCCc2ccccc21.
What is the InChIKey of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is IQAVOOPKGCYWIG-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-11-17-7-8-18(12)16(19)10-15-14-5-3-2-4-13(14)6-9-20-15/h2-5,12,15,17H,6-11H2,1H3/t12-,15+/m1/s1.
What are the key properties of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone?
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124570696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).