N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C25H27N3O3 — CID 90550131

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)CC2=O)cc1C
InChIInChI=1S/C25H27N3O3/c1-17-7-12-22(14-18(17)2)28-16-21(15-23(28)29)24(30)26-13-5-6-19-8-10-20(11-9-19)25(31)27(3)4/h7-12,14,21H,13,15-16H2,1-4H3,(H,26,30)
InChIKeyALEDRSVIBYNPJC-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.53
Rot. Bonds4

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 90550131) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID90550131
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)CC2=O)cc1C
InChIInChI=1S/C25H27N3O3/c1-17-7-12-22(14-18(17)2)28-16-21(15-23(28)29)24(30)26-13-5-6-19-8-10-20(11-9-19)25(31)27(3)4/h7-12,14,21H,13,15-16H2,1-4H3,(H,26,30)
InChIKeyALEDRSVIBYNPJC-UHFFFAOYSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420
N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90549575
N-[3-(4-fluorophenyl)prop-2-ynyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90548213
(3S)-N-[3-(diethylamino)propyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393210
(3S)-N-[(2S)-butan-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393073
N-butan-2-yl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082340
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550958
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
(3R)-N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52907112

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 90550131) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)CC2=O)cc1C.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ALEDRSVIBYNPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-7-12-22(14-18(17)2)28-16-21(15-23(28)29)24(30)26-13-5-6-19-8-10-20(11-9-19)25(31)27(3)4/h7-12,14,21H,13,15-16H2,1-4H3,(H,26,30).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 90550131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).