(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C25H29N3O3 — CID 42165590

IUPAC(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O)N1CCCCCCC1
InChIInChI=1S/C25H29N3O3/c29-22(27-14-7-2-1-3-8-15-27)16-25(21-11-5-4-6-12-21)17-23(30)28(24(25)31)19-20-10-9-13-26-18-20/h4-6,9-13,18H,1-3,7-8,14-17,19H2/t25-/m0/s1
InChIKeyZOKPHGMRAAWPGJ-VWLOTQADSA-N
MW419.53 g/mol
LogP3.46
Rot. Bonds5

About (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 42165590) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
PubChem CID42165590
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O)N1CCCCCCC1
InChIInChI=1S/C25H29N3O3/c29-22(27-14-7-2-1-3-8-15-27)16-25(21-11-5-4-6-12-21)17-23(30)28(24(25)31)19-20-10-9-13-26-18-20/h4-6,9-13,18H,1-3,7-8,14-17,19H2/t25-/m0/s1
InChIKeyZOKPHGMRAAWPGJ-VWLOTQADSA-N
XLogP3.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.46
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-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 45221700
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432454
(3R)-3-[2-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 125161574
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42436680
(3R)-3-(3-fluorophenyl)-3-[2-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432776
(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
2-[(3S)-2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]acetamide
CID 125160229
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45191794
1-[2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 45216462
3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide
CID 29086549
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 45216583

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 42165590) is (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O)N1CCCCCCC1.
What is the InChIKey of (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is ZOKPHGMRAAWPGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-22(27-14-7-2-1-3-8-15-27)16-25(21-11-5-4-6-12-21)17-23(30)28(24(25)31)19-20-10-9-13-26-18-20/h4-6,9-13,18H,1-3,7-8,14-17,19H2/t25-/m0/s1.
What are the key properties of (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42165590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).