1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide

C25H24BrN3O3 — CID 90550958

IUPAC1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C25H24BrN3O3/c26-20-6-3-7-22(16-20)29-17-19(15-24(29)31)25(32)27-13-4-5-18-9-11-21(12-10-18)28-14-2-1-8-23(28)30/h3,6-7,9-12,16,19H,1-2,8,13-15,17H2,(H,27,32)
InChIKeyZCAAJEGEFCSXFF-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.49
Rot. Bonds4

About 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide

1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide (PubChem CID 90550958) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
PubChem CID90550958
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C25H24BrN3O3/c26-20-6-3-7-22(16-20)29-17-19(15-24(29)31)25(32)27-13-4-5-18-9-11-21(12-10-18)28-14-2-1-8-23(28)30/h3,6-7,9-12,16,19H,1-2,8,13-15,17H2,(H,27,32)
InChIKeyZCAAJEGEFCSXFF-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.49
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

1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
N-[3-(4-fluorophenyl)prop-2-ynyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90548213
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
N-[3-(4-acetylphenyl)prop-2-ynyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90549575
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
1-(4-fluorophenyl)-5-oxo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90551382
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90550131

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide (CID 90550958) is 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide is O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
The InChIKey is ZCAAJEGEFCSXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c26-20-6-3-7-22(16-20)29-17-19(15-24(29)31)25(32)27-13-4-5-18-9-11-21(12-10-18)28-14-2-1-8-23(28)30/h3,6-7,9-12,16,19H,1-2,8,13-15,17H2,(H,27,32).
What are the key properties of 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide has a molecular weight of 494.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90550958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).