diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C28H36N4O5 — CID 52942592

IUPACdiethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCN(C)C
InChIInChI=1S/C28H36N4O5/c1-5-36-27(33)24-22(13-10-14-30(3)4)32-26(25(24)28(34)37-6-2)21(20-11-8-7-9-12-20)19-23(29-32)31-15-17-35-18-16-31/h7-9,11-12,19H,5-6,10,13-18H2,1-4H3
InChIKeyOOVWSGNNPKQZPT-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.69
Rot. Bonds10

About diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52942592) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52942592
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Namediethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCN(C)C
InChIInChI=1S/C28H36N4O5/c1-5-36-27(33)24-22(13-10-14-30(3)4)32-26(25(24)28(34)37-6-2)21(20-11-8-7-9-12-20)19-23(29-32)31-15-17-35-18-16-31/h7-9,11-12,19H,5-6,10,13-18H2,1-4H3
InChIKeyOOVWSGNNPKQZPT-UHFFFAOYSA-N
XLogP3.69
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 59000760
diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 59000814
diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 59000799
4-[5,6-bis(ethoxymethyl)-4-phenyl-7-propylpyrrolo[1,2-b]pyridazin-2-yl]morpholine
CID 59000813
ethyl 2-(2-amino-2-oxoethyl)sulfanyl-6-morpholin-4-yl-4-phenylpyridine-3-carboxylate
CID 135564031
ethyl 5-morpholin-4-yl-7-(3-phenylpyrazol-1-yl)imidazo[1,2-a]pyrimidine-2-carboxylate
CID 166155984
ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
CID 69115811
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750
3-morpholin-4-yl-5-phenyl-1H-pyridazin-6-one
CID 11680448
4-(6-methyl-4-phenylquinolin-2-yl)morpholine
CID 39860405
ethyl 3-morpholin-4-yl-1,1-dioxo-1-benzothiophene-2-carboxylate
CID 16767308

Frequently Asked Questions

What is the IUPAC name of diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52942592) is diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCN(C)C.
What is the InChIKey of diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is OOVWSGNNPKQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-5-36-27(33)24-22(13-10-14-30(3)4)32-26(25(24)28(34)37-6-2)21(20-11-8-7-9-12-20)19-23(29-32)31-15-17-35-18-16-31/h7-9,11-12,19H,5-6,10,13-18H2,1-4H3.
What are the key properties of diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52942592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).