2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione

C18H23N3O4S — CID 120712836

IUPAC2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione
SMILESNC1CCC2CN(S(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)CC12
InChIInChI=1S/C18H23N3O4S/c19-16-7-6-12-10-20(11-15(12)16)26(24,25)9-3-8-21-17(22)13-4-1-2-5-14(13)18(21)23/h1-2,4-5,12,15-16H,3,6-11,19H2
InChIKeyAKWFEFBEDCSEIM-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.67
Rot. Bonds5

About 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione

2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione (PubChem CID 120712836) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione
PubChem CID120712836
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione
SMILESNC1CCC2CN(S(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)CC12
InChIInChI=1S/C18H23N3O4S/c19-16-7-6-12-10-20(11-15(12)16)26(24,25)9-3-8-21-17(22)13-4-1-2-5-14(13)18(21)23/h1-2,4-5,12,15-16H,3,6-11,19H2
InChIKeyAKWFEFBEDCSEIM-UHFFFAOYSA-N
XLogP0.67
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120710927
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
CID 120711835
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione;hydrochloride
CID 120710926
2-[3-[(2R)-2-methylmorpholin-4-yl]sulfonylpropyl]isoindole-1,3-dione
CID 97307678
2-[3-[3-(methylamino)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120715473
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
CID 175533409
2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 124868908
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]piperidine-4-carboxamide
CID 110678594
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione (CID 120712836) is 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione is NC1CCC2CN(S(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)CC12.
What is the InChIKey of 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione?
The InChIKey is AKWFEFBEDCSEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c19-16-7-6-12-10-20(11-15(12)16)26(24,25)9-3-8-21-17(22)13-4-1-2-5-14(13)18(21)23/h1-2,4-5,12,15-16H,3,6-11,19H2.
What are the key properties of 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione?
2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione has a molecular weight of 377.47 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 120712836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).