(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

C21H27N5O3+2 — CID 9280265

IUPAC(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCN(c4cc[nH+]cc4)CC3)C2=O)c1
InChIInChI=1S/C21H25N5O3/c1-21(16-4-3-5-18(14-16)29-2)19(27)26(20(28)23-21)15-24-10-12-25(13-11-24)17-6-8-22-9-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)/p+2/t21-/m0/s1
InChIKeyMOQSEJLCJYKSEY-NRFANRHFSA-P
MW397.48 g/mol
LogP-0.36
Rot. Bonds5

About (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (PubChem CID 9280265) has the molecular formula C21H27N5O3+2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
PubChem CID9280265
Molecular FormulaC21H27N5O3+2
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCN(c4cc[nH+]cc4)CC3)C2=O)c1
InChIInChI=1S/C21H25N5O3/c1-21(16-4-3-5-18(14-16)29-2)19(27)26(20(28)23-21)15-24-10-12-25(13-11-24)17-6-8-22-9-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)/p+2/t21-/m0/s1
InChIKeyMOQSEJLCJYKSEY-NRFANRHFSA-P
XLogP-0.36
TPSA80.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280627
(5R)-5-methyl-5-phenyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2641564
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9171085
(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9171083
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280770
(5S)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 2573818
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2575611
(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11939141
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
(5R)-3-[(2-fluorophenyl)methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41096881
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 40620869

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (CID 9280265) is (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is COc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCN(c4cc[nH+]cc4)CC3)C2=O)c1.
What is the InChIKey of (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is MOQSEJLCJYKSEY-NRFANRHFSA-P. The full InChI is InChI=1S/C21H25N5O3/c1-21(16-4-3-5-18(14-16)29-2)19(27)26(20(28)23-21)15-24-10-12-25(13-11-24)17-6-8-22-9-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)/p+2/t21-/m0/s1.
What are the key properties of (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 397.48 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 9280265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).