2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione

C18H17N3O5 — CID 131988625

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione
SMILESC#CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H17N3O5/c1-2-9-26-10-8-19-12-5-3-4-11-15(12)18(25)21(17(11)24)13-6-7-14(22)20-16(13)23/h1,3-5,13,19H,6-10H2,(H,20,22,23)
InChIKeyMJZIEGLWFMWPGN-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.15
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione (PubChem CID 131988625) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione
PubChem CID131988625
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione
SMILESC#CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H17N3O5/c1-2-9-26-10-8-19-12-5-3-4-11-15(12)18(25)21(17(11)24)13-6-7-14(22)20-16(13)23/h1,3-5,13,19H,6-10H2,(H,20,22,23)
InChIKeyMJZIEGLWFMWPGN-UHFFFAOYSA-N
XLogP0.15
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione (CID 131988625) is 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione is C#CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione?
The InChIKey is MJZIEGLWFMWPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-2-9-26-10-8-19-12-5-3-4-11-15(12)18(25)21(17(11)24)13-6-7-14(22)20-16(13)23/h1,3-5,13,19H,6-10H2,(H,20,22,23).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione has a molecular weight of 355.35 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(2-prop-2-ynoxyethylamino)isoindole-1,3-dione is sourced from PubChem (CID 131988625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).