N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H22N2O4 — CID 90549575

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)NCC#Cc3ccc(C(C)=O)cc3)CC2=O)c1
InChIInChI=1S/C23H22N2O4/c1-16(26)18-10-8-17(9-11-18)5-4-12-24-23(28)19-13-22(27)25(15-19)20-6-3-7-21(14-20)29-2/h3,6-11,14,19H,12-13,15H2,1-2H3,(H,24,28)
InChIKeySTBMZMDPVTWMGG-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.42
Rot. Bonds5

About N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 90549575) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID90549575
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)NCC#Cc3ccc(C(C)=O)cc3)CC2=O)c1
InChIInChI=1S/C23H22N2O4/c1-16(26)18-10-8-17(9-11-18)5-4-12-24-23(28)19-13-22(27)25(15-19)20-6-3-7-21(14-20)29-2/h3,6-11,14,19H,12-13,15H2,1-2H3,(H,24,28)
InChIKeySTBMZMDPVTWMGG-UHFFFAOYSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650892
(3R)-N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29128274
N-[3-(4-fluorophenyl)prop-2-ynyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90548213
N-butyl-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46556786
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90550131
3-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
CID 9375428
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550958
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420
(3R)-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375419
1-(3-methoxyphenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 84995148
N-(2-cyclohexylethyl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46548075
(3S)-1-(3-methoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 9376616

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 90549575) is N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)NCC#Cc3ccc(C(C)=O)cc3)CC2=O)c1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is STBMZMDPVTWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16(26)18-10-8-17(9-11-18)5-4-12-24-23(28)19-13-22(27)25(15-19)20-6-3-7-21(14-20)29-2/h3,6-11,14,19H,12-13,15H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 90549575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).