3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

C25H27N3O3 — CID 45203976

IUPAC3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(CC(=O)N2CC3CCCC2C3)(c2ccccc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C25H27N3O3/c29-22(27-17-19-5-4-8-21(27)13-19)14-25(20-6-2-1-3-7-20)15-23(30)28(24(25)31)16-18-9-11-26-12-10-18/h1-3,6-7,9-12,19,21H,4-5,8,13-17H2
InChIKeyDREDIGRJKXAUKP-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.07
Rot. Bonds5

About 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 45203976) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
PubChem CID45203976
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(CC(=O)N2CC3CCCC2C3)(c2ccccc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C25H27N3O3/c29-22(27-17-19-5-4-8-21(27)13-19)14-25(20-6-2-1-3-7-20)15-23(30)28(24(25)31)16-18-9-11-26-12-10-18/h1-3,6-7,9-12,19,21H,4-5,8,13-17H2
InChIKeyDREDIGRJKXAUKP-UHFFFAOYSA-N
XLogP3.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45194595
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 98585583
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 45219975
N-cyclohexyl-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
CID 126465098
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 98582039
(3R)-3-[2-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483374
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45191794
(3R)-3-[2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 98590702
(3R)-3-[2-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 98347590
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
N-[2-(diethylamino)ethyl]-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-ethylacetamide
CID 45196252
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (CID 45203976) is 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is O=C1CC(CC(=O)N2CC3CCCC2C3)(c2ccccc2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is DREDIGRJKXAUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-22(27-17-19-5-4-8-21(27)13-19)14-25(20-6-2-1-3-7-20)15-23(30)28(24(25)31)16-18-9-11-26-12-10-18/h1-3,6-7,9-12,19,21H,4-5,8,13-17H2.
What are the key properties of 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-azabicyclo[3.2.1]octan-6-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45203976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).