3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide

C17H24N2O2 — CID 108957012

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
SMILESCCCNC(=O)C(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O2/c1-4-10-18-15(20)17(2,3)16(21)19-11-9-13-7-5-6-8-14(13)12-19/h5-8H,4,9-12H2,1-3H3,(H,18,20)
InChIKeyQSOBSZZPQVWONB-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.12
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide (PubChem CID 108957012) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
PubChem CID108957012
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
SMILESCCCNC(=O)C(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O2/c1-4-10-18-15(20)17(2,3)16(21)19-11-9-13-7-5-6-8-14(13)12-19/h5-8H,4,9-12H2,1-3H3,(H,18,20)
InChIKeyQSOBSZZPQVWONB-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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)-2,2-dimethylpropan-1-one
CID 5197459
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-1-one
CID 60846487
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide
CID 108964026
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108963961
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-quinolin-8-ylpropanamide
CID 108964021

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide (CID 108957012) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide is CCCNC(=O)C(C)(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide?
The InChIKey is QSOBSZZPQVWONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-10-18-15(20)17(2,3)16(21)19-11-9-13-7-5-6-8-14(13)12-19/h5-8H,4,9-12H2,1-3H3,(H,18,20).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide has a molecular weight of 288.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide is sourced from PubChem (CID 108957012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).