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

C26H30N4O3 — CID 67463201

IUPAC4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)N4CCCC4)cc3)oc2c1
InChIInChI=1S/C26H30N4O3/c1-3-18-15-24(31)28-29-25(18)20-8-11-22-23(14-20)33-26(27-22)19-6-9-21(10-7-19)32-16-17(2)30-12-4-5-13-30/h6-11,14,17-18H,3-5,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeyPZLWHKZNPDOYFI-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.61
Rot. Bonds7

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

4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67463201) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67463201
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)N4CCCC4)cc3)oc2c1
InChIInChI=1S/C26H30N4O3/c1-3-18-15-24(31)28-29-25(18)20-8-11-22-23(14-20)33-26(27-22)19-6-9-21(10-7-19)32-16-17(2)30-12-4-5-13-30/h6-11,14,17-18H,3-5,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeyPZLWHKZNPDOYFI-UHFFFAOYSA-N
XLogP4.61
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.61
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-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67463201) is 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)N4CCCC4)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is PZLWHKZNPDOYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-18-15-24(31)28-29-25(18)20-8-11-22-23(14-20)33-26(27-22)19-6-9-21(10-7-19)32-16-17(2)30-12-4-5-13-30/h6-11,14,17-18H,3-5,12-13,15-16H2,1-2H3,(H,28,31).
What are the key properties of 4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 446.55 g/mol, XLogP of 4.61, 7 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-(2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67463201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).