8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione

C21H23N7O4 — CID 1496655

IUPAC8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CCN([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H23N7O4/c1-24-17-16(19(31)25(2)21(24)32)22-20(23-17)27-10-8-26(9-11-27)14-12-15(29)28(18(14)30)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyQFSMHBBMPAYOTH-CQSZACIVSA-N
MW437.46 g/mol
LogP-0.59
Rot. Bonds3

About 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione

8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 1496655) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID1496655
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CCN([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H23N7O4/c1-24-17-16(19(31)25(2)21(24)32)22-20(23-17)27-10-8-26(9-11-27)14-12-15(29)28(18(14)30)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyQFSMHBBMPAYOTH-CQSZACIVSA-N
XLogP-0.59
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione
CID 7047717
8-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072608
(3S)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 1113020
4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde
CID 2877126
8-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072448
carbanide;deuterium monohydride;ethane;1-phenyl-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione;1-phenylpiperazine;1-phenylpyrrole-2,5-dione;bis(yttrium)
CID 161453843
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
(3S)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 124717691
N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide
CID 17071857

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 1496655) is 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(N3CCN([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)nc2n(C)c1=O.
What is the InChIKey of 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is QFSMHBBMPAYOTH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-24-17-16(19(31)25(2)21(24)32)22-20(23-17)27-10-8-26(9-11-27)14-12-15(29)28(18(14)30)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 437.46 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 1496655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).