3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one

C13H18N2O3 — CID 114145002

IUPAC3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C13H18N2O3/c1-18-12(7-14)13(17)15-5-4-9-2-3-11(16)6-10(9)8-15/h2-3,6,12,16H,4-5,7-8,14H2,1H3
InChIKeyRPXSTJNBHLAONX-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.25
Rot. Bonds3

About 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one

3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one (PubChem CID 114145002) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
PubChem CID114145002
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C13H18N2O3/c1-18-12(7-14)13(17)15-5-4-9-2-3-11(16)6-10(9)8-15/h2-3,6,12,16H,4-5,7-8,14H2,1H3
InChIKeyRPXSTJNBHLAONX-UHFFFAOYSA-N
XLogP0.25
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one with MolForge

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Related Compounds

2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
2-amino-2-ethyl-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 79814902
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
3-(ethylamino)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 62852740
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpent-2-en-1-one
CID 61329873
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 61327924
(3R)-2-amino-1-(5-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
CID 146400432
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one?
The IUPAC name of 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one (CID 114145002) is 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one?
The canonical SMILES for 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one is COC(CN)C(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one?
The InChIKey is RPXSTJNBHLAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-12(7-14)13(17)15-5-4-9-2-3-11(16)6-10(9)8-15/h2-3,6,12,16H,4-5,7-8,14H2,1H3.
What are the key properties of 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one?
3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one has a molecular weight of 250.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 114145002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).