ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

C25H33N5O4 — CID 145385147

IUPACethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
SMILESCCN.O=C(OC1COC1)N1CCN(c2ccnn3cc(-c4ccc(CCO)cc4)cc23)CC1
InChIInChI=1S/C23H26N4O4.C2H7N/c28-12-6-17-1-3-18(4-2-17)19-13-22-21(5-7-24-27(22)14-19)25-8-10-26(11-9-25)23(29)31-20-15-30-16-20;1-2-3/h1-5,7,13-14,20,28H,6,8-12,15-16H2;2-3H2,1H3
InChIKeyXONOKTZGMIIEDQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.16
Rot. Bonds5

About ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 145385147) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
PubChem CID145385147
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nameethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
SMILESCCN.O=C(OC1COC1)N1CCN(c2ccnn3cc(-c4ccc(CCO)cc4)cc23)CC1
InChIInChI=1S/C23H26N4O4.C2H7N/c28-12-6-17-1-3-18(4-2-17)19-13-22-21(5-7-24-27(22)14-19)25-8-10-26(11-9-25)23(29)31-20-15-30-16-20;1-2-3/h1-5,7,13-14,20,28H,6,8-12,15-16H2;2-3H2,1H3
InChIKeyXONOKTZGMIIEDQ-UHFFFAOYSA-N
XLogP2.16
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

oxetan-3-yl 4-(6-pyridin-2-ylpyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate
CID 145385145
ethyl 4-[6-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 145385148
tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 174233267
oxetan-3-yl 4-[2-(5-ethyl-1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 155221723
4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide
CID 137249549
oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138569999
6-(4-heptan-4-ylphenyl)-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine
CID 145385150
ethyl carbonochloridate;ethyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride
CID 161305142
4-[6-[4-[(2R)-1-[2-(methylamino)ethyl-propan-2-ylamino]propan-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 165370918
oxetan-3-yl 4-[2-(4,5-dimethyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570213
oxetan-3-yl 4-[6-(4,5-dimethyl-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
CID 160955719
oxetan-3-yl 4-[5-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
CID 159002850

Frequently Asked Questions

What is the IUPAC name of ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (CID 145385147) is ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is CCN.O=C(OC1COC1)N1CCN(c2ccnn3cc(-c4ccc(CCO)cc4)cc23)CC1.
What is the InChIKey of ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?
The InChIKey is XONOKTZGMIIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.C2H7N/c28-12-6-17-1-3-18(4-2-17)19-13-22-21(5-7-24-27(22)14-19)25-8-10-26(11-9-25)23(29)31-20-15-30-16-20;1-2-3/h1-5,7,13-14,20,28H,6,8-12,15-16H2;2-3H2,1H3.
What are the key properties of ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?
ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;oxetan-3-yl 4-[6-[4-(2-hydroxyethyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 145385147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).