(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one

C11H14N2O2 — CID 125478275

IUPAC(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1N)C(=O)N[C@@H](C)C2
InChIInChI=1S/C11H14N2O2/c1-6-5-7-3-4-8(15-2)10(12)9(7)11(14)13-6/h3-4,6H,5,12H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyWHQFYHLLUKQRQZ-LURJTMIESA-N
MW206.24 g/mol
LogP0.95
Rot. Bonds1

About (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one

(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 125478275) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID125478275
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1N)C(=O)N[C@@H](C)C2
InChIInChI=1S/C11H14N2O2/c1-6-5-7-3-4-8(15-2)10(12)9(7)11(14)13-6/h3-4,6H,5,12H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyWHQFYHLLUKQRQZ-LURJTMIESA-N
XLogP0.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

8-amino-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 86723714
6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 178067523
7-chloro-6-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 22173315
(3S)-7,8-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 95366245
1-(2-methoxyphenyl)-5-methylpiperazine-2,3-dione
CID 122715416
9-methoxy-6-methyl-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217600
ethane;6-fluoro-5-methoxy-2-methyl-2,3-dihydro-1H-indole
CID 145147315
2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 144639525
7,8-dimethoxy-2-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 12571694
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
5-methoxy-3-oxo-1,2-dihydroisoindole-4-carboxylic acid
CID 178110016
4,9-dimethoxy-3-methyl-2,3-dihydrophenalen-1-one
CID 12943493

Frequently Asked Questions

What is the IUPAC name of (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 125478275) is (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one is COc1ccc2c(c1N)C(=O)N[C@@H](C)C2.
What is the InChIKey of (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is WHQFYHLLUKQRQZ-LURJTMIESA-N. The full InChI is InChI=1S/C11H14N2O2/c1-6-5-7-3-4-8(15-2)10(12)9(7)11(14)13-6/h3-4,6H,5,12H2,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 206.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 125478275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).