7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione

C26H24N2O4S — CID 159011476

IUPAC7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)Cc2ccc(S(=O)(=O)Cc3ccc4c(c3)CNC4)cc2C1=O
InChIInChI=1S/C26H24N2O4S/c1-17(19-5-3-2-4-6-19)28-25(29)12-20-9-10-23(13-24(20)26(28)30)33(31,32)16-18-7-8-21-14-27-15-22(21)11-18/h2-11,13,17,27H,12,14-16H2,1H3
InChIKeyJSNSXVCKOZDPND-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.55
Rot. Bonds5

About 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione

7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione (PubChem CID 159011476) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione
PubChem CID159011476
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)Cc2ccc(S(=O)(=O)Cc3ccc4c(c3)CNC4)cc2C1=O
InChIInChI=1S/C26H24N2O4S/c1-17(19-5-3-2-4-6-19)28-25(29)12-20-9-10-23(13-24(20)26(28)30)33(31,32)16-18-7-8-21-14-27-15-22(21)11-18/h2-11,13,17,27H,12,14-16H2,1H3
InChIKeyJSNSXVCKOZDPND-UHFFFAOYSA-N
XLogP3.55
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione (CID 159011476) is 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione is CC(c1ccccc1)N1C(=O)Cc2ccc(S(=O)(=O)Cc3ccc4c(c3)CNC4)cc2C1=O.
What is the InChIKey of 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is JSNSXVCKOZDPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17(19-5-3-2-4-6-19)28-25(29)12-20-9-10-23(13-24(20)26(28)30)33(31,32)16-18-7-8-21-14-27-15-22(21)11-18/h2-11,13,17,27H,12,14-16H2,1H3.
What are the key properties of 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione?
7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 460.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159011476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).