(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C20H27N3O2 — CID 57403054

IUPAC(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C20H27N3O2/c1-14-13-19(24)21-22-20(14)15-5-7-17(8-6-15)25-18-9-11-23(12-10-18)16-3-2-4-16/h5-8,14,16,18H,2-4,9-13H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyCSSVMZXGVYOUCF-AWEZNQCLSA-N
MW341.46 g/mol
LogP2.94
Rot. Bonds4

About (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 57403054) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID57403054
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C20H27N3O2/c1-14-13-19(24)21-22-20(14)15-5-7-17(8-6-15)25-18-9-11-23(12-10-18)16-3-2-4-16/h5-8,14,16,18H,2-4,9-13H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyCSSVMZXGVYOUCF-AWEZNQCLSA-N
XLogP2.94
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

Irdabisant
CID 25070031
3(2H)-Pyridazinone, 4,5-dihydro-6-(4-propoxyphenyl)-
CID 217732
Irdabisant Hydrochloride
CID 53363810
3-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
CID 24993178
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753626
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
CID 56835090
(4R)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57396087
4-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57397654
(1S,6R)-5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 76321713

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 57403054) is (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is CSSVMZXGVYOUCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-13-19(24)21-22-20(14)15-5-7-17(8-6-15)25-18-9-11-23(12-10-18)16-3-2-4-16/h5-8,14,16,18H,2-4,9-13H2,1H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 341.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 57403054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).