4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde

C17H21N3O3 — CID 108944693

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H21N3O3/c21-13-18-7-9-19(10-8-18)16(22)11-17(23)20-6-5-14-3-1-2-4-15(14)12-20/h1-4,13H,5-12H2
InChIKeyPSKUKPDXZNHJDH-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.26
Rot. Bonds3

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde (PubChem CID 108944693) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
PubChem CID108944693
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H21N3O3/c21-13-18-7-9-19(10-8-18)16(22)11-17(23)20-6-5-14-3-1-2-4-15(14)12-20/h1-4,13H,5-12H2
InChIKeyPSKUKPDXZNHJDH-UHFFFAOYSA-N
XLogP0.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 109017784
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde (CID 108944693) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde?
The InChIKey is PSKUKPDXZNHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-13-18-7-9-19(10-8-18)16(22)11-17(23)20-6-5-14-3-1-2-4-15(14)12-20/h1-4,13H,5-12H2.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde has a molecular weight of 315.37 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108944693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).