2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride

C19H28ClN3O7 — CID 168859991

IUPAC2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride
SMILESCNCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCN(O)C1O)C2=O.Cl
InChIInChI=1S/C19H27N3O7.ClH/c1-20-5-7-27-8-9-28-10-11-29-13-2-3-14-15(12-13)18(24)22(17(14)23)16-4-6-21(26)19(16)25;/h2-3,12,16,19-20,25-26H,4-11H2,1H3;1H
InChIKeyJTVOIFFEDDJVLU-UHFFFAOYSA-N
MW445.90 g/mol
LogP0.12
Rot. Bonds11

About 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride

2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride (PubChem CID 168859991) has the molecular formula C19H28ClN3O7 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride
PubChem CID168859991
Molecular FormulaC19H28ClN3O7
Molecular Weight445.90 g/mol
Exact Mass445.16
IUPAC Name2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride
SMILESCNCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCN(O)C1O)C2=O.Cl
InChIInChI=1S/C19H27N3O7.ClH/c1-20-5-7-27-8-9-28-10-11-29-13-2-3-14-15(12-13)18(24)22(17(14)23)16-4-6-21(26)19(16)25;/h2-3,12,16,19-20,25-26H,4-11H2,1H3;1H
InChIKeyJTVOIFFEDDJVLU-UHFFFAOYSA-N
XLogP0.12
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride (CID 168859991) is 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride is CNCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCN(O)C1O)C2=O.Cl.
What is the InChIKey of 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride?
The InChIKey is JTVOIFFEDDJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O7.ClH/c1-20-5-7-27-8-9-28-10-11-29-13-2-3-14-15(12-13)18(24)22(17(14)23)16-4-6-21(26)19(16)25;/h2-3,12,16,19-20,25-26H,4-11H2,1H3;1H.
What are the key properties of 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride?
2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride has a molecular weight of 445.90 g/mol, XLogP of 0.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypyrrolidin-3-yl)-5-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 168859991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).