6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one

C17H20N4O2 — CID 96543274

IUPAC6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC[C@H](Nc3ccccc3)C2)ccc1=O
InChIInChI=1S/C17H20N4O2/c1-20-16(22)10-9-15(19-20)17(23)21-11-5-8-14(12-21)18-13-6-3-2-4-7-13/h2-4,6-7,9-10,14,18H,5,8,11-12H2,1H3/t14-/m0/s1
InChIKeyYQPKVDHCVCQUGD-AWEZNQCLSA-N
MW312.37 g/mol
LogP1.50
Rot. Bonds3

About 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one

6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one (PubChem CID 96543274) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one
PubChem CID96543274
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC[C@H](Nc3ccccc3)C2)ccc1=O
InChIInChI=1S/C17H20N4O2/c1-20-16(22)10-9-15(19-20)17(23)21-11-5-8-14(12-21)18-13-6-3-2-4-7-13/h2-4,6-7,9-10,14,18H,5,8,11-12H2,1H3/t14-/m0/s1
InChIKeyYQPKVDHCVCQUGD-AWEZNQCLSA-N
XLogP1.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-anilinopiperidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 97082738
[(3S)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292828
[(3R)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292827
2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 95713283
N-benzyl-4-methyl-2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248006
1-(3-anilinopiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 136516150
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
[(3S)-3-anilinopiperidin-1-yl]-(4-imidazol-1-yl-2-pyridinyl)methanone
CID 97260124
3-(3-anilinopiperidine-1-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 146084317
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
2-methyl-6-(3-pyridin-4-yloxypiperidine-1-carbonyl)pyridazin-3-one
CID 121017957

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one (CID 96543274) is 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one is Cn1nc(C(=O)N2CCC[C@H](Nc3ccccc3)C2)ccc1=O.
What is the InChIKey of 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one?
The InChIKey is YQPKVDHCVCQUGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20-16(22)10-9-15(19-20)17(23)21-11-5-8-14(12-21)18-13-6-3-2-4-7-13/h2-4,6-7,9-10,14,18H,5,8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one?
6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 312.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 96543274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).