diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C35H33N3O5 — CID 52942635

IUPACdiethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H33N3O5/c1-3-42-34(39)30-31(35(40)43-4-2)33-28(26-13-9-6-10-14-26)23-29(37-19-21-41-22-20-37)36-38(33)32(30)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-18,23H,3-4,19-22H2,1-2H3
InChIKeyBFFOKCULBQPSHH-UHFFFAOYSA-N
MW575.67 g/mol
LogP6.53
Rot. Bonds8

About diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52942635) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52942635
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Namediethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H33N3O5/c1-3-42-34(39)30-31(35(40)43-4-2)33-28(26-13-9-6-10-14-26)23-29(37-19-21-41-22-20-37)36-38(33)32(30)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-18,23H,3-4,19-22H2,1-2H3
InChIKeyBFFOKCULBQPSHH-UHFFFAOYSA-N
XLogP6.53
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.53
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-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52942635) is diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is BFFOKCULBQPSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-3-42-34(39)30-31(35(40)43-4-2)33-28(26-13-9-6-10-14-26)23-29(37-19-21-41-22-20-37)36-38(33)32(30)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-18,23H,3-4,19-22H2,1-2H3.
What are the key properties of diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-4-phenyl-7-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 575.67 g/mol, XLogP of 6.53, 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-(4-phenylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52942635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).