2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C16H22N2O — CID 177160849

IUPAC2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCc2cc(NC(C)C)ccc2C1
InChIInChI=1S/C16H22N2O/c1-11(2)16(19)18-8-7-13-9-15(17-12(3)4)6-5-14(13)10-18/h5-6,9,12,17H,1,7-8,10H2,2-4H3
InChIKeyBIQSXDNGLGJWNY-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.97
Rot. Bonds3

About 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 177160849) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID177160849
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCc2cc(NC(C)C)ccc2C1
InChIInChI=1S/C16H22N2O/c1-11(2)16(19)18-8-7-13-9-15(17-12(3)4)6-5-14(13)10-18/h5-6,9,12,17H,1,7-8,10H2,2-4H3
InChIKeyBIQSXDNGLGJWNY-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetamide
CID 110459252
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 108986314
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 177160849) is 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCc2cc(NC(C)C)ccc2C1.
What is the InChIKey of 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is BIQSXDNGLGJWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11(2)16(19)18-8-7-13-9-15(17-12(3)4)6-5-14(13)10-18/h5-6,9,12,17H,1,7-8,10H2,2-4H3.
What are the key properties of 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 177160849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).