3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one

C25H34N4O2 — CID 167644990

IUPAC3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(N2CCC(CCC(=O)c3ccc(C(C)C)cn3)CC2)nn1
InChIInChI=1S/C25H34N4O2/c1-17(2)20-6-8-22(26-16-20)23(30)9-5-19-11-13-29(14-12-19)25-10-7-21(27-28-25)15-24(31)18(3)4/h6-8,10,16-19H,5,9,11-15H2,1-4H3
InChIKeyCMPNUQUUWYVWHS-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.64
Rot. Bonds9

About 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one

3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one (PubChem CID 167644990) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one
PubChem CID167644990
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(N2CCC(CCC(=O)c3ccc(C(C)C)cn3)CC2)nn1
InChIInChI=1S/C25H34N4O2/c1-17(2)20-6-8-22(26-16-20)23(30)9-5-19-11-13-29(14-12-19)25-10-7-21(27-28-25)15-24(31)18(3)4/h6-8,10,16-19H,5,9,11-15H2,1-4H3
InChIKeyCMPNUQUUWYVWHS-UHFFFAOYSA-N
XLogP4.64
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one (CID 167644990) is 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one is CC(C)C(=O)Cc1ccc(N2CCC(CCC(=O)c3ccc(C(C)C)cn3)CC2)nn1.
What is the InChIKey of 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one?
The InChIKey is CMPNUQUUWYVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-17(2)20-6-8-22(26-16-20)23(30)9-5-19-11-13-29(14-12-19)25-10-7-21(27-28-25)15-24(31)18(3)4/h6-8,10,16-19H,5,9,11-15H2,1-4H3.
What are the key properties of 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one?
3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one has a molecular weight of 422.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-[4-[3-oxo-3-(5-propan-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyridazin-3-yl]butan-2-one is sourced from PubChem (CID 167644990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).