2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H22N2O3S — CID 2891453

IUPAC2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H22N2O3S/c26-21(13-14-24-22(27)15-7-1-2-8-16(15)23(24)28)25-17-9-3-5-11-19(17)29-20-12-6-4-10-18(20)25/h3-6,9-12,15-16H,1-2,7-8,13-14H2
InChIKeySLWNFSXHUSIJJS-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.38
Rot. Bonds3

About 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2891453) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2891453
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H22N2O3S/c26-21(13-14-24-22(27)15-7-1-2-8-16(15)23(24)28)25-17-9-3-5-11-19(17)29-20-12-6-4-10-18(20)25/h3-6,9-12,15-16H,1-2,7-8,13-14H2
InChIKeySLWNFSXHUSIJJS-UHFFFAOYSA-N
XLogP4.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4257948
(3aR,7aR)-2-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129419249
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92825827
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
2-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4803502
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51321233
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 119371996
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3409846
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2891453) is 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SLWNFSXHUSIJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-21(13-14-24-22(27)15-7-1-2-8-16(15)23(24)28)25-17-9-3-5-11-19(17)29-20-12-6-4-10-18(20)25/h3-6,9-12,15-16H,1-2,7-8,13-14H2.
What are the key properties of 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 406.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2891453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).