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

CID 66853689
CID 66853689
CID 66853690
CID 66853690
CID 66853691
CID 66853691
CID 66854035
CID 66854035
CID 66854036
CID 66854036
CID 66854037
CID 66854037
CID 66854304
CID 66854304
CID 66854305
CID 66854305
CID 66854306
CID 66854306
CID 66854800
CID 66854800
CID 66854801
CID 66854801
CID 66854915
CID 66854915

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).