(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

C21H26N4O2 — CID 162653346

IUPAC(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2cn(CCN3CCOCC3)c3ncccc23)N2CCC1CC2
InChIInChI=1S/C21H26N4O2/c26-20-16-3-6-24(7-4-16)19(20)14-17-15-25(21-18(17)2-1-5-22-21)9-8-23-10-12-27-13-11-23/h1-2,5,14-16H,3-4,6-13H2/b19-14-
InChIKeyJQYGMLNUDRIELI-RGEXLXHISA-N
MW366.47 g/mol
LogP2.00
Rot. Bonds4

About (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 162653346) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID162653346
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2cn(CCN3CCOCC3)c3ncccc23)N2CCC1CC2
InChIInChI=1S/C21H26N4O2/c26-20-16-3-6-24(7-4-16)19(20)14-17-15-25(21-18(17)2-1-5-22-21)9-8-23-10-12-27-13-11-23/h1-2,5,14-16H,3-4,6-13H2/b19-14-
InChIKeyJQYGMLNUDRIELI-RGEXLXHISA-N
XLogP2.00
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 162653346) is (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2cn(CCN3CCOCC3)c3ncccc23)N2CCC1CC2.
What is the InChIKey of (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is JQYGMLNUDRIELI-RGEXLXHISA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20-16-3-6-24(7-4-16)19(20)14-17-15-25(21-18(17)2-1-5-22-21)9-8-23-10-12-27-13-11-23/h1-2,5,14-16H,3-4,6-13H2/b19-14-.
What are the key properties of (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 366.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 162653346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).