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

C22H26N4O4 — CID 102254293

IUPAC2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESN[C@@H]1CCCC[C@H]1n1c(=O)c2cc3c(=O)n([C@@H]4CCCC[C@H]4N)c(=O)c3cc2c1=O
InChIInChI=1S/C22H26N4O4/c23-15-5-1-3-7-17(15)25-19(27)11-9-13-14(10-12(11)20(25)28)22(30)26(21(13)29)18-8-4-2-6-16(18)24/h9-10,15-18H,1-8,23-24H2/t15-,16-,17-,18-/m1/s1
InChIKeyMYGVTAFPYZXZMJ-BRSBDYLESA-N
MW410.47 g/mol
LogP0.80
Rot. Bonds2

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

2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 102254293) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID102254293
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESN[C@@H]1CCCC[C@H]1n1c(=O)c2cc3c(=O)n([C@@H]4CCCC[C@H]4N)c(=O)c3cc2c1=O
InChIInChI=1S/C22H26N4O4/c23-15-5-1-3-7-17(15)25-19(27)11-9-13-14(10-12(11)20(25)28)22(30)26(21(13)29)18-8-4-2-6-16(18)24/h9-10,15-18H,1-8,23-24H2/t15-,16-,17-,18-/m1/s1
InChIKeyMYGVTAFPYZXZMJ-BRSBDYLESA-N
XLogP0.80
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 102254293) is 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is N[C@@H]1CCCC[C@H]1n1c(=O)c2cc3c(=O)n([C@@H]4CCCC[C@H]4N)c(=O)c3cc2c1=O.
What is the InChIKey of 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MYGVTAFPYZXZMJ-BRSBDYLESA-N. The full InChI is InChI=1S/C22H26N4O4/c23-15-5-1-3-7-17(15)25-19(27)11-9-13-14(10-12(11)20(25)28)22(30)26(21(13)29)18-8-4-2-6-16(18)24/h9-10,15-18H,1-8,23-24H2/t15-,16-,17-,18-/m1/s1.
What are the key properties of 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 410.47 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(1R,2R)-2-aminocyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 102254293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).