(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione

C23H33N4O3+ — CID 9320017

IUPAC(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O
InChIInChI=1S/C23H32N4O3/c1-23(19-9-5-4-6-10-19)21(29)27(22(30)24-23)17-25-15-11-18(12-16-25)20(28)26-13-7-2-3-8-14-26/h4-6,9-10,18H,2-3,7-8,11-17H2,1H3,(H,24,30)/p+1/t23-/m0/s1
InChIKeyGMRIGWUMIBWNBH-QHCPKHFHSA-O
MW413.54 g/mol
LogP1.11
Rot. Bonds4

About (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione

(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione (PubChem CID 9320017) has the molecular formula C23H33N4O3+ and a molecular weight of 413.54 g/mol. Its IUPAC name is (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
PubChem CID9320017
Molecular FormulaC23H33N4O3+
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O
InChIInChI=1S/C23H32N4O3/c1-23(19-9-5-4-6-10-19)21(29)27(22(30)24-23)17-25-15-11-18(12-16-25)20(28)26-13-7-2-3-8-14-26/h4-6,9-10,18H,2-3,7-8,11-17H2,1H3,(H,24,30)/p+1/t23-/m0/s1
InChIKeyGMRIGWUMIBWNBH-QHCPKHFHSA-O
XLogP1.11
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 3874337
(5R)-5-methyl-5-phenyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2641564
(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 8008885
(2-oxo-2-piperidin-1-ylethyl) 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709372
(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233234
N-cyclohexyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580985
(5R)-3-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9320030
(5S)-5-(4-methoxyphenyl)-5-methyl-3-[2-oxo-2-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 52501154
1-[[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325781
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 24982612

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione (CID 9320017) is (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione is C[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O.
What is the InChIKey of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The InChIKey is GMRIGWUMIBWNBH-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H32N4O3/c1-23(19-9-5-4-6-10-19)21(29)27(22(30)24-23)17-25-15-11-18(12-16-25)20(28)26-13-7-2-3-8-14-26/h4-6,9-10,18H,2-3,7-8,11-17H2,1H3,(H,24,30)/p+1/t23-/m0/s1.
What are the key properties of (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 413.54 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 9320017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).