5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione

C28H28N4O6S — CID 91266867

IUPAC5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(O)n(CC3(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)NC(=O)NC3=O)cc2c1
InChIInChI=1S/C28H28N4O6S/c1-38-21-9-10-23-19(15-21)16-31(25(23)33)17-28(26(34)29-27(35)30-28)20-11-13-32(14-12-20)39(36,37)24-8-4-6-18-5-2-3-7-22(18)24/h2-10,15-16,20,33H,11-14,17H2,1H3,(H2,29,30,34,35)
InChIKeyXWWPZZJQUHARES-UHFFFAOYSA-N
MW548.62 g/mol
LogP3.19
Rot. Bonds6

About 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione

5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione (PubChem CID 91266867) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione
PubChem CID91266867
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(O)n(CC3(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)NC(=O)NC3=O)cc2c1
InChIInChI=1S/C28H28N4O6S/c1-38-21-9-10-23-19(15-21)16-31(25(23)33)17-28(26(34)29-27(35)30-28)20-11-13-32(14-12-20)39(36,37)24-8-4-6-18-5-2-3-7-22(18)24/h2-10,15-16,20,33H,11-14,17H2,1H3,(H2,29,30,34,35)
InChIKeyXWWPZZJQUHARES-UHFFFAOYSA-N
XLogP3.19
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione?
The IUPAC name of 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione (CID 91266867) is 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione is COc1ccc2c(O)n(CC3(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)NC(=O)NC3=O)cc2c1.
What is the InChIKey of 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione?
The InChIKey is XWWPZZJQUHARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-38-21-9-10-23-19(15-21)16-31(25(23)33)17-28(26(34)29-27(35)30-28)20-11-13-32(14-12-20)39(36,37)24-8-4-6-18-5-2-3-7-22(18)24/h2-10,15-16,20,33H,11-14,17H2,1H3,(H2,29,30,34,35).
What are the key properties of 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione?
5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione has a molecular weight of 548.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-5-methoxyisoindol-2-yl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 91266867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).