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

C22H28N2O4 — CID 166974497

IUPAC2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCC(C)(CC)n1c(=O)c2cc3c(=O)n(C(C)(CC)CC)c(=O)c3cc2c1=O
InChIInChI=1S/C22H28N2O4/c1-7-21(5,8-2)23-17(25)13-11-15-16(12-14(13)18(23)26)20(28)24(19(15)27)22(6,9-3)10-4/h11-12H,7-10H2,1-6H3
InChIKeyADVRARIFRNIYPL-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.98
Rot. Bonds6

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

2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 166974497) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID166974497
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCC(C)(CC)n1c(=O)c2cc3c(=O)n(C(C)(CC)CC)c(=O)c3cc2c1=O
InChIInChI=1S/C22H28N2O4/c1-7-21(5,8-2)23-17(25)13-11-15-16(12-14(13)18(23)26)20(28)24(19(15)27)22(6,9-3)10-4/h11-12H,7-10H2,1-6H3
InChIKeyADVRARIFRNIYPL-UHFFFAOYSA-N
XLogP2.98
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 166974497) is 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCC(C)(CC)n1c(=O)c2cc3c(=O)n(C(C)(CC)CC)c(=O)c3cc2c1=O.
What is the InChIKey of 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ADVRARIFRNIYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-7-21(5,8-2)23-17(25)13-11-15-16(12-14(13)18(23)26)20(28)24(19(15)27)22(6,9-3)10-4/h11-12H,7-10H2,1-6H3.
What are the key properties of 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 384.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-methylpentan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 166974497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).