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

C17H23N3O2 — CID 109017784

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H23N3O2/c21-14-19-9-11-20(12-10-19)17(22)6-8-18-7-5-15-3-1-2-4-16(15)13-18/h1-4,14H,5-13H2
InChIKeyFTUOWFFTADYDGH-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.74
Rot. Bonds4

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

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017784) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017784
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H23N3O2/c21-14-19-9-11-20(12-10-19)17(22)6-8-18-7-5-15-3-1-2-4-16(15)13-18/h1-4,14H,5-13H2
InChIKeyFTUOWFFTADYDGH-UHFFFAOYSA-N
XLogP0.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944693
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024540
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde (CID 109017784) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CCN2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is FTUOWFFTADYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-14-19-9-11-20(12-10-19)17(22)6-8-18-7-5-15-3-1-2-4-16(15)13-18/h1-4,14H,5-13H2.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 0.74, 4 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)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).