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

C27H32N4O3 — CID 67462495

IUPAC4-ethyl-3-[2-[4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)(C)N4CCCC4)cc3)oc2c1
InChIInChI=1S/C27H32N4O3/c1-4-18-16-24(32)29-30-25(18)20-9-12-22-23(15-20)34-26(28-22)19-7-10-21(11-8-19)33-17-27(2,3)31-13-5-6-14-31/h7-12,15,18H,4-6,13-14,16-17H2,1-3H3,(H,29,32)
InChIKeyAELKDYKSJZPORV-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.00
Rot. Bonds7

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

4-ethyl-3-[2-[4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67462495) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-(2-methyl-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-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67462495
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-ethyl-3-[2-[4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(C)(C)N4CCCC4)cc3)oc2c1
InChIInChI=1S/C27H32N4O3/c1-4-18-16-24(32)29-30-25(18)20-9-12-22-23(15-20)34-26(28-22)19-7-10-21(11-8-19)33-17-27(2,3)31-13-5-6-14-31/h7-12,15,18H,4-6,13-14,16-17H2,1-3H3,(H,29,32)
InChIKeyAELKDYKSJZPORV-UHFFFAOYSA-N
XLogP5.00
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 55.00
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-methyl-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-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67462495) is 4-ethyl-3-[2-[4-(2-methyl-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-methyl-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-methyl-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)(C)N4CCCC4)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is AELKDYKSJZPORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-4-18-16-24(32)29-30-25(18)20-9-12-22-23(15-20)34-26(28-22)19-7-10-21(11-8-19)33-17-27(2,3)31-13-5-6-14-31/h7-12,15,18H,4-6,13-14,16-17H2,1-3H3,(H,29,32).
What are the key properties of 4-ethyl-3-[2-[4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 460.58 g/mol, XLogP of 5.00, 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-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67462495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).