2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile

C22H20ClN3O2 — CID 155218670

IUPAC2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2CC3CC(N4Cc5ncccc5C4=O)CC3C2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c23-20-10-17(4-3-13(20)11-24)28-18-8-14-6-16(7-15(14)9-18)26-12-21-19(22(26)27)2-1-5-25-21/h1-5,10,14-16,18H,6-9,12H2
InChIKeyUJDZFWOGPFTSKZ-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.20
Rot. Bonds3

About 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile

2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile (PubChem CID 155218670) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile
PubChem CID155218670
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2CC3CC(N4Cc5ncccc5C4=O)CC3C2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c23-20-10-17(4-3-13(20)11-24)28-18-8-14-6-16(7-15(14)9-18)26-12-21-19(22(26)27)2-1-5-25-21/h1-5,10,14-16,18H,6-9,12H2
InChIKeyUJDZFWOGPFTSKZ-UHFFFAOYSA-N
XLogP4.20
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile (CID 155218670) is 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile is N#Cc1ccc(OC2CC3CC(N4Cc5ncccc5C4=O)CC3C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile?
The InChIKey is UJDZFWOGPFTSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-20-10-17(4-3-13(20)11-24)28-18-8-14-6-16(7-15(14)9-18)26-12-21-19(22(26)27)2-1-5-25-21/h1-5,10,14-16,18H,6-9,12H2.
What are the key properties of 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile?
2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile has a molecular weight of 393.87 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile is sourced from PubChem (CID 155218670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).