diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C31H34N4O9S2 — CID 59000799

IUPACdiethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-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(S(C)(=O)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C31H34N4O9S2/c1-5-43-30(36)26-27(31(37)44-6-2)29-24(21-10-8-7-9-11-21)20-25(33-16-18-42-19-17-33)32-34(29)28(26)22-12-14-23(15-13-22)35(45(3,38)39)46(4,40)41/h7-15,20H,5-6,16-19H2,1-4H3
InChIKeyAODJCGWOAKDEIY-UHFFFAOYSA-N
MW670.77 g/mol
LogP3.58
Rot. Bonds10

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

diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 59000799) has the molecular formula C31H34N4O9S2 and a molecular weight of 670.77 g/mol. Its IUPAC name is diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID59000799
Molecular FormulaC31H34N4O9S2
Molecular Weight670.77 g/mol
Exact Mass670.18
IUPAC Namediethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-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(S(C)(=O)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C31H34N4O9S2/c1-5-43-30(36)26-27(31(37)44-6-2)29-24(21-10-8-7-9-11-21)20-25(33-16-18-42-19-17-33)32-34(29)28(26)22-12-14-23(15-13-22)35(45(3,38)39)46(4,40)41/h7-15,20H,5-6,16-19H2,1-4H3
InChIKeyAODJCGWOAKDEIY-UHFFFAOYSA-N
XLogP3.58
TPSA153.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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 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
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
ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
CID 142901895
ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
CID 69115811
ethyl 3-bromo-1-methyl-5-morpholin-4-ylpyrazole-4-carboxylate
CID 118690377
ethyl 5-morpholin-4-yl-7-(3-phenylpyrazol-1-yl)imidazo[1,2-a]pyrimidine-2-carboxylate
CID 166155984
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
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

Frequently Asked Questions

What is the IUPAC name of diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 59000799) is diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-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(S(C)(=O)=O)S(C)(=O)=O)cc1.
What is the InChIKey of diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is AODJCGWOAKDEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O9S2/c1-5-43-30(36)26-27(31(37)44-6-2)29-24(21-10-8-7-9-11-21)20-25(33-16-18-42-19-17-33)32-34(29)28(26)22-12-14-23(15-13-22)35(45(3,38)39)46(4,40)41/h7-15,20H,5-6,16-19H2,1-4H3.
What are the key properties of diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 670.77 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 59000799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).