2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone

C16H23N3O2 — CID 127248082

IUPAC2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O2/c17-9-15(20)19-8-6-16(21,12-19)11-18-7-5-13-3-1-2-4-14(13)10-18/h1-4,21H,5-12,17H2
InChIKeyKYHGBSJVRHKKDJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.03
Rot. Bonds3

About 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone

2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 127248082) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID127248082
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H23N3O2/c17-9-15(20)19-8-6-16(21,12-19)11-18-7-5-13-3-1-2-4-14(13)10-18/h1-4,21H,5-12,17H2
InChIKeyKYHGBSJVRHKKDJ-UHFFFAOYSA-N
XLogP-0.03
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone
CID 124949773
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 127245242
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
CID 124964703
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
CID 175652197
3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
CID 124955283
[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone
CID 155664933
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone
CID 155664927
2-amino-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 118740602
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 71892135
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124953482
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone (CID 127248082) is 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone is NCC(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1.
What is the InChIKey of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is KYHGBSJVRHKKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-9-15(20)19-8-6-16(21,12-19)11-18-7-5-13-3-1-2-4-14(13)10-18/h1-4,21H,5-12,17H2.
What are the key properties of 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone?
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 289.38 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 127248082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).