tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate

C30H36N4O5 — CID 54590845

IUPACtert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc2c1
InChIInChI=1S/C30H36N4O5/c1-5-20-17-26(35)32-33-27(20)22-8-11-24-25(16-22)38-28(31-24)21-6-9-23(10-7-21)37-18-19-12-14-34(15-13-19)29(36)39-30(2,3)4/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H,32,35)
InChIKeyVEEGDSOLGRZCBM-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 54590845) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID54590845
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Nametert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc2c1
InChIInChI=1S/C30H36N4O5/c1-5-20-17-26(35)32-33-27(20)22-8-11-24-25(16-22)38-28(31-24)21-6-9-23(10-7-21)37-18-19-12-14-34(15-13-19)29(36)39-30(2,3)4/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H,32,35)
InChIKeyVEEGDSOLGRZCBM-UHFFFAOYSA-N
XLogP5.77
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 54590845) is tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc2c1.
What is the InChIKey of tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is VEEGDSOLGRZCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-5-20-17-26(35)32-33-27(20)22-8-11-24-25(16-22)38-28(31-24)21-6-9-23(10-7-21)37-18-19-12-14-34(15-13-19)29(36)39-30(2,3)4/h6-11,16,19-20H,5,12-15,17-18H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[6-(4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54590845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).