ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate

C26H29N5O4 — CID 52943363

IUPACethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCCc1c(-c2nc(C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C26H29N5O4/c1-4-9-20-22(25-27-17(3)29-35-25)23(26(32)34-5-2)24-19(18-10-7-6-8-11-18)16-21(28-31(20)24)30-12-14-33-15-13-30/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3
InChIKeyJGHKXIRPPMYMFS-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.33
Rot. Bonds7

About ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 52943363) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID52943363
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCCc1c(-c2nc(C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C26H29N5O4/c1-4-9-20-22(25-27-17(3)29-35-25)23(26(32)34-5-2)24-19(18-10-7-6-8-11-18)16-21(28-31(20)24)30-12-14-33-15-13-30/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3
InChIKeyJGHKXIRPPMYMFS-UHFFFAOYSA-N
XLogP4.33
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate (CID 52943363) is ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate is CCCc1c(-c2nc(C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12.
What is the InChIKey of ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is JGHKXIRPPMYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-9-20-22(25-27-17(3)29-35-25)23(26(32)34-5-2)24-19(18-10-7-6-8-11-18)16-21(28-31(20)24)30-12-14-33-15-13-30/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3.
What are the key properties of ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 52943363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).