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

C27H33N3O5 — CID 52941984

IUPACdiethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C27H33N3O5/c1-4-7-13-21-23(26(31)34-5-2)24(27(32)35-6-3)25-20(19-11-9-8-10-12-19)18-22(28-30(21)25)29-14-16-33-17-15-29/h8-12,18H,4-7,13-17H2,1-3H3
InChIKeyXWOCGCUYJMJYHX-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.53
Rot. Bonds9

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

diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52941984) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52941984
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namediethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C27H33N3O5/c1-4-7-13-21-23(26(31)34-5-2)24(27(32)35-6-3)25-20(19-11-9-8-10-12-19)18-22(28-30(21)25)29-14-16-33-17-15-29/h8-12,18H,4-7,13-17H2,1-3H3
InChIKeyXWOCGCUYJMJYHX-UHFFFAOYSA-N
XLogP4.53
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52941984) is diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12.
What is the InChIKey of diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is XWOCGCUYJMJYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-7-13-21-23(26(31)34-5-2)24(27(32)35-6-3)25-20(19-11-9-8-10-12-19)18-22(28-30(21)25)29-14-16-33-17-15-29/h8-12,18H,4-7,13-17H2,1-3H3.
What are the key properties of diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-butyl-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52941984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).