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

C24H27N3O5 — CID 52942652

IUPACdiethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C
InChIInChI=1S/C24H27N3O5/c1-4-31-23(28)20-16(3)27-22(21(20)24(29)32-5-2)18(17-9-7-6-8-10-17)15-19(25-27)26-11-13-30-14-12-26/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyBAKQTKKGZJTTFK-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.50
Rot. Bonds6

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

diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52942652) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52942652
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namediethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C
InChIInChI=1S/C24H27N3O5/c1-4-31-23(28)20-16(3)27-22(21(20)24(29)32-5-2)18(17-9-7-6-8-10-17)15-19(25-27)26-11-13-30-14-12-26/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyBAKQTKKGZJTTFK-UHFFFAOYSA-N
XLogP3.50
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52942652) is diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C.
What is the InChIKey of diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is BAKQTKKGZJTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-31-23(28)20-16(3)27-22(21(20)24(29)32-5-2)18(17-9-7-6-8-10-17)15-19(25-27)26-11-13-30-14-12-26/h6-10,15H,4-5,11-14H2,1-3H3.
What are the key properties of diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-methyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52942652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).