(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C22H33N2O4+ — CID 7335658

IUPAC(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(OC)CC3)C2=O)cc1
InChIInChI=1S/C22H32N2O4/c1-3-4-5-6-15-28-19-9-7-17(8-10-19)24-21(25)16-20(22(24)26)23-13-11-18(27-2)12-14-23/h7-10,18,20H,3-6,11-16H2,1-2H3/p+1/t20-/m1/s1
InChIKeyBQBMQYDOMKWQOK-HXUWFJFHSA-O
MW389.52 g/mol
LogP1.97
Rot. Bonds9

About (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7335658) has the molecular formula C22H33N2O4+ and a molecular weight of 389.52 g/mol. Its IUPAC name is (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7335658
Molecular FormulaC22H33N2O4+
Molecular Weight389.52 g/mol
Exact Mass389.24
IUPAC Name(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(OC)CC3)C2=O)cc1
InChIInChI=1S/C22H32N2O4/c1-3-4-5-6-15-28-19-9-7-17(8-10-19)24-21(25)16-20(22(24)26)23-13-11-18(27-2)12-14-23/h7-10,18,20H,3-6,11-16H2,1-2H3/p+1/t20-/m1/s1
InChIKeyBQBMQYDOMKWQOK-HXUWFJFHSA-O
XLogP1.97
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide
CID 7353559
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7335658) is (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(OC)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is BQBMQYDOMKWQOK-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H32N2O4/c1-3-4-5-6-15-28-19-9-7-17(8-10-19)24-21(25)16-20(22(24)26)23-13-11-18(27-2)12-14-23/h7-10,18,20H,3-6,11-16H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 389.52 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7335658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).