(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione

C19H31N3O2+2 — CID 7288905

IUPAC(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@H]([NH+]2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C1=O
InChIInChI=1S/C19H29N3O2/c1-20-17(23)9-16(18(20)24)21-2-4-22(5-3-21)19-10-13-6-14(11-19)8-15(7-13)12-19/h13-16H,2-12H2,1H3/p+2/t13?,14?,15?,16-,19?/m1/s1
InChIKeyWVQOEYAXAXTOHS-LZUXJJCOSA-P
MW333.48 g/mol
LogP-1.50
Rot. Bonds2

About (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione

(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 7288905) has the molecular formula C19H31N3O2+2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID7288905
Molecular FormulaC19H31N3O2+2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@H]([NH+]2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C1=O
InChIInChI=1S/C19H29N3O2/c1-20-17(23)9-16(18(20)24)21-2-4-22(5-3-21)19-10-13-6-14(11-19)8-15(7-13)12-19/h13-16H,2-12H2,1H3/p+2/t13?,14?,15?,16-,19?/m1/s1
InChIKeyWVQOEYAXAXTOHS-LZUXJJCOSA-P
XLogP-1.50
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7288945
(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6995361
(3R)-1-(dimethylamino)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7453791
(1-methyl-2,5-dioxopyrrolidin-3-yl)mercury
CID 142151473
3-alumanylsulfanyl-1-methylpyrrolidine-2,5-dione
CID 163606651
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
silver 1-methyl-2,5-dioxopyrrolidine-3-thiolate
CID 177217221
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7107917
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione (CID 7288905) is (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C[C@@H]([NH+]2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is WVQOEYAXAXTOHS-LZUXJJCOSA-P. The full InChI is InChI=1S/C19H29N3O2/c1-20-17(23)9-16(18(20)24)21-2-4-22(5-3-21)19-10-13-6-14(11-19)8-15(7-13)12-19/h13-16H,2-12H2,1H3/p+2/t13?,14?,15?,16-,19?/m1/s1.
What are the key properties of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione?
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 333.48 g/mol, XLogP of -1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 7288905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).