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

C27H32N4O3 — CID 67464757

IUPAC4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-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(C)C)cc3)oc2c1
InChIInChI=1S/C27H32N4O3/c1-4-18-15-25(32)29-30-26(18)20-9-12-23-24(14-20)34-27(28-23)19-7-10-22(11-8-19)33-16-21-6-5-13-31(21)17(2)3/h7-12,14,17-18,21H,4-6,13,15-16H2,1-3H3,(H,29,32)/t18?,21-/m0/s1
InChIKeyBHWCYYVRWYIONW-ZYZRXSCRSA-N
MW460.58 g/mol
LogP5.00
Rot. Bonds7

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

4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67464757) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67464757
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-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(C)C)cc3)oc2c1
InChIInChI=1S/C27H32N4O3/c1-4-18-15-25(32)29-30-26(18)20-9-12-23-24(14-20)34-27(28-23)19-7-10-22(11-8-19)33-16-21-6-5-13-31(21)17(2)3/h7-12,14,17-18,21H,4-6,13,15-16H2,1-3H3,(H,29,32)/t18?,21-/m0/s1
InChIKeyBHWCYYVRWYIONW-ZYZRXSCRSA-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-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67464757) is 4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-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(C)C)cc3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BHWCYYVRWYIONW-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-4-18-15-25(32)29-30-26(18)20-9-12-23-24(14-20)34-27(28-23)19-7-10-22(11-8-19)33-16-21-6-5-13-31(21)17(2)3/h7-12,14,17-18,21H,4-6,13,15-16H2,1-3H3,(H,29,32)/t18?,21-/m0/s1.
What are the key properties of 4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]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-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67464757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).