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

C26H32N4O5 — CID 59000760

IUPACdiethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CN(C)C
InChIInChI=1S/C26H32N4O5/c1-5-34-25(31)22-20(17-28(3)4)30-24(23(22)26(32)35-6-2)19(18-10-8-7-9-11-18)16-21(27-30)29-12-14-33-15-13-29/h7-11,16H,5-6,12-15,17H2,1-4H3
InChIKeyAJYBXUSWOYQQSP-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.25
Rot. Bonds8

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

diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 59000760) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID59000760
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Namediethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CN(C)C
InChIInChI=1S/C26H32N4O5/c1-5-34-25(31)22-20(17-28(3)4)30-24(23(22)26(32)35-6-2)19(18-10-8-7-9-11-18)16-21(27-30)29-12-14-33-15-13-29/h7-11,16H,5-6,12-15,17H2,1-4H3
InChIKeyAJYBXUSWOYQQSP-UHFFFAOYSA-N
XLogP3.25
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 52942592
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
ethyl 2-(2-amino-2-oxoethyl)sulfanyl-6-morpholin-4-yl-4-phenylpyridine-3-carboxylate
CID 135564031
4-[5,6-bis(ethoxymethyl)-4-phenyl-7-propylpyrrolo[1,2-b]pyridazin-2-yl]morpholine
CID 59000813
ethyl 5-morpholin-4-yl-7-(3-phenylpyrazol-1-yl)imidazo[1,2-a]pyrimidine-2-carboxylate
CID 166155984
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
ethyl 3-morpholin-4-yl-1,1-dioxo-1-benzothiophene-2-carboxylate
CID 16767308
ethyl 5-hydroxy-8-(4-morpholin-4-ylphenyl)-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 54735700
ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
CID 142901895
ethyl 4-morpholin-4-ylphthalazine-1-carboxylate
CID 42878220

Frequently Asked Questions

What is the IUPAC name of diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 59000760) is diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CN(C)C.
What is the InChIKey of diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is AJYBXUSWOYQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-5-34-25(31)22-20(17-28(3)4)30-24(23(22)26(32)35-6-2)19(18-10-8-7-9-11-18)16-21(27-30)29-12-14-33-15-13-29/h7-11,16H,5-6,12-15,17H2,1-4H3.
What are the key properties of diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 59000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).