8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione

C22H23N3O5S — CID 18980174

IUPAC8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc3c(c2C1)NC(=O)C3=O
InChIInChI=1S/C22H23N3O5S/c1-24-7-6-16-17(12-18-20(19(16)13-24)23-22(27)21(18)26)14-2-4-15(5-3-14)31(28,29)25-8-10-30-11-9-25/h2-5,12H,6-11,13H2,1H3,(H,23,26,27)
InChIKeyOEIBXELTWTUELY-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.50
Rot. Bonds3

About 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione

8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione (PubChem CID 18980174) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione.

Molecular Properties

Compound Name8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
PubChem CID18980174
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc3c(c2C1)NC(=O)C3=O
InChIInChI=1S/C22H23N3O5S/c1-24-7-6-16-17(12-18-20(19(16)13-24)23-22(27)21(18)26)14-2-4-15(5-3-14)31(28,29)25-8-10-30-11-9-25/h2-5,12H,6-11,13H2,1H3,(H,23,26,27)
InChIKeyOEIBXELTWTUELY-UHFFFAOYSA-N
XLogP1.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione?
The IUPAC name of 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione (CID 18980174) is 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione.
What is the SMILES notation for 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione?
The canonical SMILES for 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione is CN1CCc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc3c(c2C1)NC(=O)C3=O.
What is the InChIKey of 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione?
The InChIKey is OEIBXELTWTUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-24-7-6-16-17(12-18-20(19(16)13-24)23-22(27)21(18)26)14-2-4-15(5-3-14)31(28,29)25-8-10-30-11-9-25/h2-5,12H,6-11,13H2,1H3,(H,23,26,27).
What are the key properties of 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione?
8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione has a molecular weight of 441.51 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione is sourced from PubChem (CID 18980174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).