methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate

C29H26N2O6 — CID 46569344

IUPACmethyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CC(=O)N(c4ccc(OC)c(OC)c4)C3)c2)c1
InChIInChI=1S/C29H26N2O6/c1-35-25-13-12-24(17-26(25)36-2)31-18-22(16-27(31)32)28(33)30-23-9-5-7-20(15-23)11-10-19-6-4-8-21(14-19)29(34)37-3/h4-9,12-15,17,22H,16,18H2,1-3H3,(H,30,33)
InChIKeyNUQMVTNZNRUNIA-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.88
Rot. Bonds6

About methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate (PubChem CID 46569344) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
PubChem CID46569344
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Namemethyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CC(=O)N(c4ccc(OC)c(OC)c4)C3)c2)c1
InChIInChI=1S/C29H26N2O6/c1-35-25-13-12-24(17-26(25)36-2)31-18-22(16-27(31)32)28(33)30-23-9-5-7-20(15-23)11-10-19-6-4-8-21(14-19)29(34)37-3/h4-9,12-15,17,22H,16,18H2,1-3H3,(H,30,33)
InChIKeyNUQMVTNZNRUNIA-UHFFFAOYSA-N
XLogP3.88
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51933943
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 46586528
methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485
methyl 3-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192036
N-[3-(cyclopropylcarbamoyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569296
methyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189318
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113187822
methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42949120
methyl 3-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189370
methyl 3-[4-[(2,5-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189351
methyl 3-[(5-oxo-1-pyridin-3-ylpyrrolidine-3-carbonyl)amino]benzoate
CID 110684590
1-(3,4-dimethoxyphenyl)-N-(3,4-dipropoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573017

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate (CID 46569344) is methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CC(=O)N(c4ccc(OC)c(OC)c4)C3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is NUQMVTNZNRUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-35-25-13-12-24(17-26(25)36-2)31-18-22(16-27(31)32)28(33)30-23-9-5-7-20(15-23)11-10-19-6-4-8-21(14-19)29(34)37-3/h4-9,12-15,17,22H,16,18H2,1-3H3,(H,30,33).
What are the key properties of methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 46569344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).