3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone

C14H18ClN3O — CID 60859360

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone
SMILESO=C(c1ccc(Cl)nn1)N1CCC2CCCCC2C1
InChIInChI=1S/C14H18ClN3O/c15-13-6-5-12(16-17-13)14(19)18-8-7-10-3-1-2-4-11(10)9-18/h5-6,10-11H,1-4,7-9H2
InChIKeyFDONHBHYGPVSRI-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.78
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone (PubChem CID 60859360) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone
PubChem CID60859360
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone
SMILESO=C(c1ccc(Cl)nn1)N1CCC2CCCCC2C1
InChIInChI=1S/C14H18ClN3O/c15-13-6-5-12(16-17-13)14(19)18-8-7-10-3-1-2-4-11(10)9-18/h5-6,10-11H,1-4,7-9H2
InChIKeyFDONHBHYGPVSRI-UHFFFAOYSA-N
XLogP2.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone with MolForge

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-chloropyridazin-3-yl)methanone
CID 60859361
(6-chloropyridazin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55152774
N-[1-(6-chloropyridazine-3-carbonyl)piperidin-3-yl]acetamide
CID 61051093
(6-chloropyridazin-3-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 61052571
[1-(6-chloropyridazine-3-carbonyl)piperidin-3-yl]methylurea
CID 61053733
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-bromo-2-pyridinyl)methanone
CID 113351404
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
(6-chloropyridazin-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114408589
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone
CID 58210862
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
(6-chloropyridazin-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61042497

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone (CID 60859360) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone is O=C(c1ccc(Cl)nn1)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone?
The InChIKey is FDONHBHYGPVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-13-6-5-12(16-17-13)14(19)18-8-7-10-3-1-2-4-11(10)9-18/h5-6,10-11H,1-4,7-9H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone has a molecular weight of 279.77 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-chloropyridazin-3-yl)methanone is sourced from PubChem (CID 60859360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).