2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H21N3O — CID 81491436

IUPAC2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESN[C@H]1CCN(CC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C15H21N3O/c16-14-6-7-17(10-14)11-15(19)18-8-5-12-3-1-2-4-13(12)9-18/h1-4,14H,5-11,16H2/t14-/m0/s1
InChIKeyDFNDMSSDLCIALD-AWEZNQCLSA-N
MW259.35 g/mol
LogP0.60
Rot. Bonds2

About 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 81491436) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID81491436
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESN[C@H]1CCN(CC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C15H21N3O/c16-14-6-7-17(10-14)11-15(19)18-8-5-12-3-1-2-4-13(12)9-18/h1-4,14H,5-11,16H2/t14-/m0/s1
InChIKeyDFNDMSSDLCIALD-AWEZNQCLSA-N
XLogP0.60
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
2-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119905160
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119933655
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119926362
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538473
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 81491436) is 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is N[C@H]1CCN(CC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DFNDMSSDLCIALD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O/c16-14-6-7-17(10-14)11-15(19)18-8-5-12-3-1-2-4-13(12)9-18/h1-4,14H,5-11,16H2/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 81491436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).