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

C26H31N3O5 — CID 11662701

IUPACdiethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C26H31N3O5/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/h7-9,11-12,17H,4-6,10,13-16H2,1-3H3
InChIKeyIKBABYZTBIHCHJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.14
Rot. Bonds8

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

diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 11662701) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID11662701
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namediethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C26H31N3O5/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/h7-9,11-12,17H,4-6,10,13-16H2,1-3H3
InChIKeyIKBABYZTBIHCHJ-UHFFFAOYSA-N
XLogP4.14
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 11662701) is diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCCc1c(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-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is IKBABYZTBIHCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/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/h7-9,11-12,17H,4-6,10,13-16H2,1-3H3.
What are the key properties of diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.14, 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-propylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 11662701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).