4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde

C20H22N4O2 — CID 109230887

IUPAC4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cncc(C(=O)N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C20H22N4O2/c25-15-22-7-9-23(10-8-22)19-11-18(12-21-13-19)20(26)24-6-5-16-3-1-2-4-17(16)14-24/h1-4,11-13,15H,5-10,14H2
InChIKeyIOFNSVKXFHTBJX-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.56
Rot. Bonds3

About 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde

4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 109230887) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
PubChem CID109230887
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cncc(C(=O)N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C20H22N4O2/c25-15-22-7-9-23(10-8-22)19-11-18(12-21-13-19)20(26)24-6-5-16-3-1-2-4-17(16)14-24/h1-4,11-13,15H,5-10,14H2
InChIKeyIOFNSVKXFHTBJX-UHFFFAOYSA-N
XLogP1.56
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109236023
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477
4-[5-(2,3-dihydroindole-1-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
CID 109230932
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225533
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-prop-2-enylpyridine-3-carboxamide
CID 109101756
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
2,3-dihydroindol-1-yl-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230309
(4-methylpiperazin-1-yl)-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230061
N-(2-chlorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230953
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 84574544
N-butan-2-yl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-3-carboxamide
CID 109102324
[5-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236119

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde (CID 109230887) is 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde is O=CN1CCN(c2cncc(C(=O)N3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is IOFNSVKXFHTBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-15-22-7-9-23(10-8-22)19-11-18(12-21-13-19)20(26)24-6-5-16-3-1-2-4-17(16)14-24/h1-4,11-13,15H,5-10,14H2.
What are the key properties of 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde?
4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 350.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).