3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one

C21H30N4O2 — CID 42454819

IUPAC3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)c1ccc(N[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1
InChIInChI=1S/C21H30N4O2/c1-15(2)16-5-7-17(8-6-16)22-19-4-3-13-25(14-19)21(27)12-10-18-9-11-20(26)24-23-18/h5-8,15,19,22H,3-4,9-14H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyVLDDARLCUIYMBL-LJQANCHMSA-N
MW370.50 g/mol
LogP3.26
Rot. Bonds6

About 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 42454819) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID42454819
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)c1ccc(N[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1
InChIInChI=1S/C21H30N4O2/c1-15(2)16-5-7-17(8-6-16)22-19-4-3-13-25(14-19)21(27)12-10-18-9-11-20(26)24-23-18/h5-8,15,19,22H,3-4,9-14H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyVLDDARLCUIYMBL-LJQANCHMSA-N
XLogP3.26
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
CID 146483126
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]pent-4-en-1-one
CID 45245914
(3S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxamide
CID 25282807
ethyl 2-[[(3S)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]amino]acetate
CID 42193925
3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 45172660
1-[4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45235641
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42240610
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922
[3-(4-propan-2-ylanilino)piperidin-1-yl]-pyridin-3-ylmethanone
CID 24817805
5,6-dimethyl-3-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56915957

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one (CID 42454819) is 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one is CC(C)c1ccc(N[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1.
What is the InChIKey of 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is VLDDARLCUIYMBL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15(2)16-5-7-17(8-6-16)22-19-4-3-13-25(14-19)21(27)12-10-18-9-11-20(26)24-23-18/h5-8,15,19,22H,3-4,9-14H2,1-2H3,(H,24,26)/t19-/m1/s1.
What are the key properties of 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 370.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 42454819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).