methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate

C35H34N4O6 — CID 66854881

IUPACmethyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCCOc1ccc([C@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(OC(C(=O)OC)c3ccccc3)C(=O)N2c2ccc(C)nn2)cn1
InChIInChI=1S/C35H34N4O6/c1-6-44-28-19-17-26(20-36-28)30-29(31(40)24-15-13-23(14-16-24)21(2)3)33(34(41)39(30)27-18-12-22(4)37-38-27)45-32(35(42)43-5)25-10-8-7-9-11-25/h7-21,30,32H,6H2,1-5H3/t30-,32?/m0/s1
InChIKeyPCGQLWKSRTZKCK-TZYYSAMKSA-N
MW606.68 g/mol
LogP5.86
Rot. Bonds11

About methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate

methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate (PubChem CID 66854881) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate
PubChem CID66854881
Molecular FormulaC35H34N4O6
Molecular Weight606.68 g/mol
Exact Mass606.25
IUPAC Namemethyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCCOc1ccc([C@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(OC(C(=O)OC)c3ccccc3)C(=O)N2c2ccc(C)nn2)cn1
InChIInChI=1S/C35H34N4O6/c1-6-44-28-19-17-26(20-36-28)30-29(31(40)24-15-13-23(14-16-24)21(2)3)33(34(41)39(30)27-18-12-22(4)37-38-27)45-32(35(42)43-5)25-10-8-7-9-11-25/h7-21,30,32H,6H2,1-5H3/t30-,32?/m0/s1
InChIKeyPCGQLWKSRTZKCK-TZYYSAMKSA-N
XLogP5.86
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate with MolForge

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Related Compounds

methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
CID 66854037
methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
CID 66854305
5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
CID 123426499
5-(5-ethoxy-2-pyridinyl)-1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)pyrrolidine-2,3-dione
CID 123147912
N-[[6-[4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
CID 123598777
5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-methoxy-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 157216048
4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
CID 66847834
4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 123865256
4-amino-1-(6-methylpyridazin-3-yl)-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one;5-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;[3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl] acetate
CID 161298220
(4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6020185
methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate
CID 10116253
4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 70809522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate (CID 66854881) is methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate is CCOc1ccc([C@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(OC(C(=O)OC)c3ccccc3)C(=O)N2c2ccc(C)nn2)cn1.
What is the InChIKey of methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The InChIKey is PCGQLWKSRTZKCK-TZYYSAMKSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-6-44-28-19-17-26(20-36-28)30-29(31(40)24-15-13-23(14-16-24)21(2)3)33(34(41)39(30)27-18-12-22(4)37-38-27)45-32(35(42)43-5)25-10-8-7-9-11-25/h7-21,30,32H,6H2,1-5H3/t30-,32?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate has a molecular weight of 606.68 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(6-ethoxy-3-pyridinyl)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 66854881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).