(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C25H35N3O3+2 — CID 7288945

IUPAC(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1
InChIInChI=1S/C25H33N3O3/c1-31-21-4-2-20(3-5-21)28-23(29)13-22(24(28)30)26-6-8-27(9-7-26)25-14-17-10-18(15-25)12-19(11-17)16-25/h2-5,17-19,22H,6-16H2,1H3/p+2/t17?,18?,19?,22-,25?/m0/s1
InChIKeyRBRSSJNVUQAOGH-KIZRYQFWSA-P
MW425.57 g/mol
LogP0.08
Rot. Bonds4

About (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7288945) has the molecular formula C25H35N3O3+2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7288945
Molecular FormulaC25H35N3O3+2
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1
InChIInChI=1S/C25H33N3O3/c1-31-21-4-2-20(3-5-21)28-23(29)13-22(24(28)30)26-6-8-27(9-7-26)25-14-17-10-18(15-25)12-19(11-17)16-25/h2-5,17-19,22H,6-16H2,1H3/p+2/t17?,18?,19?,22-,25?/m0/s1
InChIKeyRBRSSJNVUQAOGH-KIZRYQFWSA-P
XLogP0.08
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7288951
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione
CID 7288905
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7323407
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 7288945) is (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is RBRSSJNVUQAOGH-KIZRYQFWSA-P. The full InChI is InChI=1S/C25H33N3O3/c1-31-21-4-2-20(3-5-21)28-23(29)13-22(24(28)30)26-6-8-27(9-7-26)25-14-17-10-18(15-25)12-19(11-17)16-25/h2-5,17-19,22H,6-16H2,1H3/p+2/t17?,18?,19?,22-,25?/m0/s1.
What are the key properties of (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 425.57 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7288945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).