2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate

C28H33N3O5 — CID 15656621

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
SMILESO=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H33N3O5/c32-25(36-14-13-31-27(34)23-7-1-2-8-24(23)28(31)35)17-20-15-21(18-29-9-3-4-10-29)26(33)22(16-20)19-30-11-5-6-12-30/h1-2,7-8,15-16,33H,3-6,9-14,17-19H2
InChIKeyCSDFOQMGWNXYBJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.97
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate (PubChem CID 15656621) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
PubChem CID15656621
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
SMILESO=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H33N3O5/c32-25(36-14-13-31-27(34)23-7-1-2-8-24(23)28(31)35)17-20-15-21(18-29-9-3-4-10-29)26(33)22(16-20)19-30-11-5-6-12-30/h1-2,7-8,15-16,33H,3-6,9-14,17-19H2
InChIKeyCSDFOQMGWNXYBJ-UHFFFAOYSA-N
XLogP2.97
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate (CID 15656621) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate is O=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
The InChIKey is CSDFOQMGWNXYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c32-25(36-14-13-31-27(34)23-7-1-2-8-24(23)28(31)35)17-20-15-21(18-29-9-3-4-10-29)26(33)22(16-20)19-30-11-5-6-12-30/h1-2,7-8,15-16,33H,3-6,9-14,17-19H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate has a molecular weight of 491.59 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate is sourced from PubChem (CID 15656621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).