(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

C23H24N3O4+ — CID 7832864

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CC=C(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H23N3O4/c1-23(18-7-8-19-20(13-18)30-15-29-19)21(27)26(22(28)24-23)14-25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3,(H,24,28)/p+1/t23-/m1/s1
InChIKeyJCAOHKYXKURIED-HSZRJFAPSA-O
MW406.46 g/mol
LogP1.51
Rot. Bonds4

About (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (PubChem CID 7832864) has the molecular formula C23H24N3O4+ and a molecular weight of 406.46 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
PubChem CID7832864
Molecular FormulaC23H24N3O4+
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CC=C(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H23N3O4/c1-23(18-7-8-19-20(13-18)30-15-29-19)21(27)26(22(28)24-23)14-25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3,(H,24,28)/p+1/t23-/m1/s1
InChIKeyJCAOHKYXKURIED-HSZRJFAPSA-O
XLogP1.51
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.51
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

(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
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 27723530
5-(1,3-benzodioxol-5-yl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 17396815
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5S)-5-(1,3-benzodioxol-5-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 40792067
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-phenylpropyl)acetamide
CID 7692099
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 92786972
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-benzyl-N-methylacetamide
CID 7692043
2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 17441791
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (CID 7832864) is (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CC=C(c3ccccc3)CC2)C1=O.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is JCAOHKYXKURIED-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H23N3O4/c1-23(18-7-8-19-20(13-18)30-15-29-19)21(27)26(22(28)24-23)14-25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3,(H,24,28)/p+1/t23-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 406.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 7832864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).