2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C26H26N4O4 — CID 3060116

IUPAC2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(CC#CCN4CCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCC1
InChIInChI=1S/C26H26N4O4/c31-23-19-17-21-22(26(34)30(25(21)33)16-8-6-14-28-11-3-4-12-28)18-20(19)24(32)29(23)15-7-5-13-27-9-1-2-10-27/h17-18H,1-4,9-16H2
InChIKeyYRZMBHQQRUEKRQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP0.11
Rot. Bonds4

About 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 3060116) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID3060116
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(CC#CCN4CCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCC1
InChIInChI=1S/C26H26N4O4/c31-23-19-17-21-22(26(34)30(25(21)33)16-8-6-14-28-11-3-4-12-28)18-20(19)24(32)29(23)15-7-5-13-27-9-1-2-10-27/h17-18H,1-4,9-16H2
InChIKeyYRZMBHQQRUEKRQ-UHFFFAOYSA-N
XLogP0.11
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 3060116) is 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(CC#CCN4CCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCC1.
What is the InChIKey of 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is YRZMBHQQRUEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-23-19-17-21-22(26(34)30(25(21)33)16-8-6-14-28-11-3-4-12-28)18-20(19)24(32)29(23)15-7-5-13-27-9-1-2-10-27/h17-18H,1-4,9-16H2.
What are the key properties of 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 458.52 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 3060116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).