6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

C15H23N3O2 — CID 94185221

IUPAC6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CCC1=O
InChIInChI=1S/C15H23N3O2/c1-17-14(19)9-8-12(16-17)15(20)18-10-4-6-11-5-2-3-7-13(11)18/h11,13H,2-10H2,1H3/t11-,13+/m1/s1
InChIKeyBHIKMNYMFPHKAL-YPMHNXCESA-N
MW277.37 g/mol
LogP1.78
Rot. Bonds1

About 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (PubChem CID 94185221) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
PubChem CID94185221
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CCC1=O
InChIInChI=1S/C15H23N3O2/c1-17-14(19)9-8-12(16-17)15(20)18-10-4-6-11-5-2-3-7-13(11)18/h11,13H,2-10H2,1H3/t11-,13+/m1/s1
InChIKeyBHIKMNYMFPHKAL-YPMHNXCESA-N
XLogP1.78
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one with MolForge

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Related Compounds

1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid
CID 64559358
6-[2-(1-hydroxycyclopropyl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 138380751
2-methyl-6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 43059271
6-(4-acetylpiperazine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 47016916
2-methyl-6-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 95347326
2-methyl-6-[(3R)-3-pyrrolidin-1-ylazepane-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 95616143
6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 38607968
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
6-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94051421
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
2-[cyclopentyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]acetic acid
CID 60825419

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (CID 94185221) is 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is CN1N=C(C(=O)N2CCC[C@H]3CCCC[C@@H]32)CCC1=O.
What is the InChIKey of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The InChIKey is BHIKMNYMFPHKAL-YPMHNXCESA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-14(19)9-8-12(16-17)15(20)18-10-4-6-11-5-2-3-7-13(11)18/h11,13H,2-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one has a molecular weight of 277.37 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 94185221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).