3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione

C26H31N3O4 — CID 45216583

IUPAC3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
SMILESCC1CCCN(C(=O)CC2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1
InChIInChI=1S/C26H31N3O4/c1-20-8-6-13-28(19-20)23(30)16-26(21-9-3-2-4-10-21)17-24(31)29(25(26)32)14-7-15-33-22-11-5-12-27-18-22/h2-5,9-12,18,20H,6-8,13-17,19H2,1H3
InChIKeyJLYHMOYDUOJPLJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.20
Rot. Bonds8

About 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione

3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione (PubChem CID 45216583) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
PubChem CID45216583
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
SMILESCC1CCCN(C(=O)CC2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1
InChIInChI=1S/C26H31N3O4/c1-20-8-6-13-28(19-20)23(30)16-26(21-9-3-2-4-10-21)17-24(31)29(25(26)32)14-7-15-33-22-11-5-12-27-18-22/h2-5,9-12,18,20H,6-8,13-17,19H2,1H3
InChIKeyJLYHMOYDUOJPLJ-UHFFFAOYSA-N
XLogP3.20
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 26355379
1-[2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 45216462
(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 42424315
(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
2-[(3R)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
CID 42429191
2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-propan-2-ylacetamide
CID 45187724
2-[(3R)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 42485318
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 125160373
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 26354778
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42380137
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
(3R)-3-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 29085729

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione (CID 45216583) is 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione is CC1CCCN(C(=O)CC2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)C1.
What is the InChIKey of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The InChIKey is JLYHMOYDUOJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-20-8-6-13-28(19-20)23(30)16-26(21-9-3-2-4-10-21)17-24(31)29(25(26)32)14-7-15-33-22-11-5-12-27-18-22/h2-5,9-12,18,20H,6-8,13-17,19H2,1H3.
What are the key properties of 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45216583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).