1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione

C18H24N2O3 — CID 108959834

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCOCC1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O3/c1-18(2,16(21)19-9-11-23-12-10-19)17(22)20-8-7-14-5-3-4-6-15(14)13-20/h3-6H,7-13H2,1-2H3
InChIKeyACPBNJAAMCUTGR-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.46
Rot. Bonds2

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione (PubChem CID 108959834) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
PubChem CID108959834
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCOCC1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O3/c1-18(2,16(21)19-9-11-23-12-10-19)17(22)20-8-7-14-5-3-4-6-15(14)13-20/h3-6H,7-13H2,1-2H3
InChIKeyACPBNJAAMCUTGR-UHFFFAOYSA-N
XLogP1.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
CID 108963943
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108963961
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-1-one
CID 60846487
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;methanol
CID 143161512
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide
CID 108964026

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione (CID 108959834) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione is CC(C)(C(=O)N1CCOCC1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
The InChIKey is ACPBNJAAMCUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,16(21)19-9-11-23-12-10-19)17(22)20-8-7-14-5-3-4-6-15(14)13-20/h3-6H,7-13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione has a molecular weight of 316.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione is sourced from PubChem (CID 108959834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).