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

C20H22N4O2 — CID 84574544

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C20H22N4O2/c25-15-22-9-11-23(12-10-22)20(26)17-5-7-21-19(13-17)24-8-6-16-3-1-2-4-18(16)14-24/h1-5,7,13,15H,6,8-12,14H2
InChIKeyZYQPGNGMHGRZSN-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.56
Rot. Bonds3

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

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 84574544) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID84574544
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C20H22N4O2/c25-15-22-9-11-23(12-10-22)20(26)17-5-7-21-19(13-17)24-8-6-16-3-1-2-4-18(16)14-24/h1-5,7,13,15H,6,8-12,14H2
InChIKeyZYQPGNGMHGRZSN-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'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 84574526
4-[2-(4-benzylpiperidin-1-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168855
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168489
ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109172337
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
3,4-dihydro-1H-isoquinolin-2-yl-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 51085833
4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
CID 109230887
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
CID 109172428
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109172440
4-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345747
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 84570648

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde (CID 84574544) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccnc(N3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is ZYQPGNGMHGRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-15-22-9-11-23(12-10-22)20(26)17-5-7-21-19(13-17)24-8-6-16-3-1-2-4-18(16)14-24/h1-5,7,13,15H,6,8-12,14H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 84574544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).