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

C29H29N3O5 — CID 11785312

IUPACdiethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccccc1
InChIInChI=1S/C29H29N3O5/c1-3-36-28(33)24-25(29(34)37-4-2)27-22(20-11-7-5-8-12-20)19-23(31-15-17-35-18-16-31)30-32(27)26(24)21-13-9-6-10-14-21/h5-14,19H,3-4,15-18H2,1-2H3
InChIKeyKYOXLEZIYMUPQI-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.86
Rot. Bonds7

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

diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 11785312) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID11785312
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Namediethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccccc1
InChIInChI=1S/C29H29N3O5/c1-3-36-28(33)24-25(29(34)37-4-2)27-22(20-11-7-5-8-12-20)19-23(31-15-17-35-18-16-31)30-32(27)26(24)21-13-9-6-10-14-21/h5-14,19H,3-4,15-18H2,1-2H3
InChIKeyKYOXLEZIYMUPQI-UHFFFAOYSA-N
XLogP4.86
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.86
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-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 11785312) is diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccccc1.
What is the InChIKey of diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is KYOXLEZIYMUPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-3-36-28(33)24-25(29(34)37-4-2)27-22(20-11-7-5-8-12-20)19-23(31-15-17-35-18-16-31)30-32(27)26(24)21-13-9-6-10-14-21/h5-14,19H,3-4,15-18H2,1-2H3.
What are the key properties of diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.86, 7 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-4,7-diphenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 11785312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).