2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide

C16H22N4O2 — CID 108525679

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCN1CCN(NC(=O)C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C16H22N4O2/c1-18-8-10-20(11-9-18)17-15(21)16(22)19-7-6-13-4-2-3-5-14(13)12-19/h2-5H,6-12H2,1H3,(H,17,21)
InChIKeyYKLXVZSHUPTTDI-UHFFFAOYSA-N
MW302.38 g/mol
LogP-0.15
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 108525679) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
PubChem CID108525679
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCN1CCN(NC(=O)C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C16H22N4O2/c1-18-8-10-20(11-9-18)17-15(21)16(22)19-7-6-13-4-2-3-5-14(13)12-19/h2-5H,6-12H2,1H3,(H,17,21)
InChIKeyYKLXVZSHUPTTDI-UHFFFAOYSA-N
XLogP-0.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
N-benzhydryl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108508045
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide (CID 108525679) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide is CN1CCN(NC(=O)C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is YKLXVZSHUPTTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-18-8-10-20(11-9-18)17-15(21)16(22)19-7-6-13-4-2-3-5-14(13)12-19/h2-5H,6-12H2,1H3,(H,17,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 302.38 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 108525679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).