2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C22H20N6O4 — CID 1316581

IUPAC2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(CCCn4ccnc4)c(=O)c3cc2c(=O)n1CCCn1ccnc1
InChIInChI=1S/C22H20N6O4/c29-19-15-11-17-18(22(32)28(21(17)31)8-2-6-26-10-4-24-14-26)12-16(15)20(30)27(19)7-1-5-25-9-3-23-13-25/h3-4,9-14H,1-2,5-8H2
InChIKeyPXNADUDXUQLPJY-UHFFFAOYSA-N
MW432.44 g/mol
LogP0.49
Rot. Bonds8

About 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 1316581) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID1316581
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(CCCn4ccnc4)c(=O)c3cc2c(=O)n1CCCn1ccnc1
InChIInChI=1S/C22H20N6O4/c29-19-15-11-17-18(22(32)28(21(17)31)8-2-6-26-10-4-24-14-26)12-16(15)20(30)27(19)7-1-5-25-9-3-23-13-25/h3-4,9-14H,1-2,5-8H2
InChIKeyPXNADUDXUQLPJY-UHFFFAOYSA-N
XLogP0.49
TPSA113.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 1316581) is 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(CCCn4ccnc4)c(=O)c3cc2c(=O)n1CCCn1ccnc1.
What is the InChIKey of 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is PXNADUDXUQLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c29-19-15-11-17-18(22(32)28(21(17)31)8-2-6-26-10-4-24-14-26)12-16(15)20(30)27(19)7-1-5-25-9-3-23-13-25/h3-4,9-14H,1-2,5-8H2.
What are the key properties of 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 432.44 g/mol, XLogP of 0.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-imidazol-1-ylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 1316581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).