(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione

C46H52N8O6 — CID 158249149

IUPAC(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCc1cnc(N2CCN(C(=O)c3ccc([C@@]4(C)CC(=O)NC4=O)cc3)CC2)c(C)c1.Cc1cnc(N2CCN(C(=O)c3ccc([C@]4(C)CC(=O)NC4=O)cc3)CC2)c(C)c1
InChIInChI=1S/2C23H26N4O3/c2*1-15-12-16(2)20(24-14-15)26-8-10-27(11-9-26)21(29)17-4-6-18(7-5-17)23(3)13-19(28)25-22(23)30/h2*4-7,12,14H,8-11,13H2,1-3H3,(H,25,28,30)/t2*23-/m10/s1
InChIKeyGGMOIXAHQUHRGO-MLIKNUSNSA-N
MW812.97 g/mol
LogP3.93
Rot. Bonds6

About (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione

(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 158249149) has the molecular formula C46H52N8O6 and a molecular weight of 812.97 g/mol. Its IUPAC name is (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID158249149
Molecular FormulaC46H52N8O6
Molecular Weight812.97 g/mol
Exact Mass812.40
IUPAC Name(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCc1cnc(N2CCN(C(=O)c3ccc([C@@]4(C)CC(=O)NC4=O)cc3)CC2)c(C)c1.Cc1cnc(N2CCN(C(=O)c3ccc([C@]4(C)CC(=O)NC4=O)cc3)CC2)c(C)c1
InChIInChI=1S/2C23H26N4O3/c2*1-15-12-16(2)20(24-14-15)26-8-10-27(11-9-26)21(29)17-4-6-18(7-5-17)23(3)13-19(28)25-22(23)30/h2*4-7,12,14H,8-11,13H2,1-3H3,(H,25,28,30)/t2*23-/m10/s1
InChIKeyGGMOIXAHQUHRGO-MLIKNUSNSA-N
XLogP3.93
TPSA165.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.97
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione with MolForge

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Related Compounds

3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134494465
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylpyrrolidin-2-one
CID 141370646
5-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-2-fluorophenyl]-5-methylimidazolidine-2,4-dione
CID 134494483
5-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-5-(2-methoxyethyl)imidazolidine-2,4-dione
CID 134494545
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylimidazolidine-2,4-dione
CID 71252985
(5R)-5-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylphenyl]-2-hydroxy-5-methylimidazolidin-4-one
CID 138464573
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone
CID 71252935
(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-2-methylphenyl]-5-methylpyrrolidin-2-one
CID 141370907
(4S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 67381184
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 141265306
4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 141315989
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-[(2S)-1-methylsulfonylpropan-2-yl]phenyl]methanone
CID 147325253

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione (CID 158249149) is (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione is Cc1cnc(N2CCN(C(=O)c3ccc([C@@]4(C)CC(=O)NC4=O)cc3)CC2)c(C)c1.Cc1cnc(N2CCN(C(=O)c3ccc([C@]4(C)CC(=O)NC4=O)cc3)CC2)c(C)c1.
What is the InChIKey of (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is GGMOIXAHQUHRGO-MLIKNUSNSA-N. The full InChI is InChI=1S/2C23H26N4O3/c2*1-15-12-16(2)20(24-14-15)26-8-10-27(11-9-26)21(29)17-4-6-18(7-5-17)23(3)13-19(28)25-22(23)30/h2*4-7,12,14H,8-11,13H2,1-3H3,(H,25,28,30)/t2*23-/m10/s1.
What are the key properties of (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
(3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 812.97 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione;(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 158249149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).