diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C26H29N3O5 — CID 25207743

IUPACdiethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESC=CCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C26H29N3O5/c1-4-10-20-22(25(30)33-5-2)23(26(31)34-6-3)24-19(18-11-8-7-9-12-18)17-21(27-29(20)24)28-13-15-32-16-14-28/h4,7-9,11-12,17H,1,5-6,10,13-16H2,2-3H3
InChIKeyOOZGLRGMGYKAEG-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.92
Rot. Bonds8

About diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 25207743) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID25207743
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Namediethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESC=CCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C26H29N3O5/c1-4-10-20-22(25(30)33-5-2)23(26(31)34-6-3)24-19(18-11-8-7-9-12-18)17-21(27-29(20)24)28-13-15-32-16-14-28/h4,7-9,11-12,17H,1,5-6,10,13-16H2,2-3H3
InChIKeyOOZGLRGMGYKAEG-UHFFFAOYSA-N
XLogP3.92
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 25207743) is diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is C=CCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12.
What is the InChIKey of diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is OOZGLRGMGYKAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-10-20-22(25(30)33-5-2)23(26(31)34-6-3)24-19(18-11-8-7-9-12-18)17-21(27-29(20)24)28-13-15-32-16-14-28/h4,7-9,11-12,17H,1,5-6,10,13-16H2,2-3H3.
What are the key properties of diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-morpholin-4-yl-4-phenyl-7-prop-2-enylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 25207743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).