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

C29H30N4O5 — CID 52942491

IUPACdiethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(N)cc1
InChIInChI=1S/C29H30N4O5/c1-3-37-28(34)24-25(29(35)38-4-2)27-22(19-8-6-5-7-9-19)18-23(32-14-16-36-17-15-32)31-33(27)26(24)20-10-12-21(30)13-11-20/h5-13,18H,3-4,14-17,30H2,1-2H3
InChIKeyMHXFCHRVPMHKBV-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.44
Rot. Bonds7

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

diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52942491) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52942491
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Namediethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(N)cc1
InChIInChI=1S/C29H30N4O5/c1-3-37-28(34)24-25(29(35)38-4-2)27-22(19-8-6-5-7-9-19)18-23(32-14-16-36-17-15-32)31-33(27)26(24)20-10-12-21(30)13-11-20/h5-13,18H,3-4,14-17,30H2,1-2H3
InChIKeyMHXFCHRVPMHKBV-UHFFFAOYSA-N
XLogP4.44
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze diethyl 7-(4-aminophenyl)-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-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52942491) is diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(N)cc1.
What is the InChIKey of diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is MHXFCHRVPMHKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-3-37-28(34)24-25(29(35)38-4-2)27-22(19-8-6-5-7-9-19)18-23(32-14-16-36-17-15-32)31-33(27)26(24)20-10-12-21(30)13-11-20/h5-13,18H,3-4,14-17,30H2,1-2H3.
What are the key properties of diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-(4-aminophenyl)-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52942491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).