4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

C25H28N4O3 — CID 67461955

IUPAC4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C)cc3)oc2c1
InChIInChI=1S/C25H28N4O3/c1-3-16-14-23(30)27-28-24(16)18-8-11-21-22(13-18)32-25(26-21)17-6-9-20(10-7-17)31-15-19-5-4-12-29(19)2/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3,(H,27,30)/t16?,19-/m0/s1
InChIKeyZFODABIEADHWSC-CVMIBEPCSA-N
MW432.52 g/mol
LogP4.22
Rot. Bonds6

About 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67461955) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67461955
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C)cc3)oc2c1
InChIInChI=1S/C25H28N4O3/c1-3-16-14-23(30)27-28-24(16)18-8-11-21-22(13-18)32-25(26-21)17-6-9-20(10-7-17)31-15-19-5-4-12-29(19)2/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3,(H,27,30)/t16?,19-/m0/s1
InChIKeyZFODABIEADHWSC-CVMIBEPCSA-N
XLogP4.22
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67461955) is 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZFODABIEADHWSC-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-16-14-23(30)27-28-24(16)18-8-11-21-22(13-18)32-25(26-21)17-6-9-20(10-7-17)31-15-19-5-4-12-29(19)2/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3,(H,27,30)/t16?,19-/m0/s1.
What are the key properties of 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 432.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67461955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).