6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde

C15H18N2O2 — CID 142327415

IUPAC6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(N2CCC3CC(=O)CCC3C2)nc1
InChIInChI=1S/C15H18N2O2/c18-10-11-1-4-15(16-8-11)17-6-5-12-7-14(19)3-2-13(12)9-17/h1,4,8,10,12-13H,2-3,5-7,9H2
InChIKeyWYZWHWDMDZLYSD-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.09
Rot. Bonds2

About 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde

6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde (PubChem CID 142327415) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde
PubChem CID142327415
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(N2CCC3CC(=O)CCC3C2)nc1
InChIInChI=1S/C15H18N2O2/c18-10-11-1-4-15(16-8-11)17-6-5-12-7-14(19)3-2-13(12)9-17/h1,4,8,10,12-13H,2-3,5-7,9H2
InChIKeyWYZWHWDMDZLYSD-UHFFFAOYSA-N
XLogP2.09
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde with MolForge

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Related Compounds

6-(3-fluoropyrrolidin-1-yl)pyridine-3-carbaldehyde
CID 165460442
tert-butyl 6-[(4aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]pyridine-3-carboxylate
CID 134441154
6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde
CID 82863867
6-(4-propylpiperidin-1-yl)pyridine-3-carbaldehyde
CID 80632070
6-(4-ethyl-3-methylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80631815
6-(4-ethoxypiperidin-1-yl)pyridine-3-carbaldehyde
CID 80638673
1-(5-formyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 80637486
6-(4-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80638888
6-(1,4-thiazepan-4-yl)pyridine-3-carbaldehyde
CID 80638677
1-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]pyrrolidine-3-carbaldehyde
CID 167282536
ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzaldehyde
CID 87286041

Frequently Asked Questions

What is the IUPAC name of 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde (CID 142327415) is 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde is O=Cc1ccc(N2CCC3CC(=O)CCC3C2)nc1.
What is the InChIKey of 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde?
The InChIKey is WYZWHWDMDZLYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-10-11-1-4-15(16-8-11)17-6-5-12-7-14(19)3-2-13(12)9-17/h1,4,8,10,12-13H,2-3,5-7,9H2.
What are the key properties of 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde?
6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde has a molecular weight of 258.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 142327415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).