methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate

C27H28N2O6 — CID 94833039

IUPACmethyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O
InChIInChI=1S/C27H28N2O6/c1-18-25(27(32)33-2)26(31)23(29(18)20-7-4-3-5-8-20)15-19-10-12-21(13-11-19)35-17-24(30)28-16-22-9-6-14-34-22/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3,(H,28,30)/b23-15-/t22-/m1/s1
InChIKeyDFLYRNGSKJOBMV-IQDKPADRSA-N
MW476.53 g/mol
LogP3.24
Rot. Bonds8

About methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate

methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate (PubChem CID 94833039) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate
PubChem CID94833039
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namemethyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O
InChIInChI=1S/C27H28N2O6/c1-18-25(27(32)33-2)26(31)23(29(18)20-7-4-3-5-8-20)15-19-10-12-21(13-11-19)35-17-24(30)28-16-22-9-6-14-34-22/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3,(H,28,30)/b23-15-/t22-/m1/s1
InChIKeyDFLYRNGSKJOBMV-IQDKPADRSA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5438300
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5348925
methyl 1-benzyl-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5114884
methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
CID 126007480
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161
2-naphthalen-2-yloxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 874788
methyl (5Z)-1-(3,4-dichlorophenyl)-2-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94833324
3,4-dimethoxy-N-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 5000951
(E)-2-cyano-3-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40796321
2-[4-(dimethylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27261642

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate (CID 94833039) is methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O.
What is the InChIKey of methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate?
The InChIKey is DFLYRNGSKJOBMV-IQDKPADRSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-18-25(27(32)33-2)26(31)23(29(18)20-7-4-3-5-8-20)15-19-10-12-21(13-11-19)35-17-24(30)28-16-22-9-6-14-34-22/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3,(H,28,30)/b23-15-/t22-/m1/s1.
What are the key properties of methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate?
methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 94833039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).