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

C21H26N4O — CID 162674095

IUPAC(2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2cn(CCN3CCCC3)c3ncccc23)N2CCC1CC2
InChIInChI=1S/C21H26N4O/c26-20-16-5-10-24(11-6-16)19(20)14-17-15-25(13-12-23-8-1-2-9-23)21-18(17)4-3-7-22-21/h3-4,7,14-16H,1-2,5-6,8-13H2/b19-14-
InChIKeyNDWHAVIKIIZWKT-RGEXLXHISA-N
MW350.47 g/mol
LogP2.77
Rot. Bonds4

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

(2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 162674095) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (2Z)-2-[[1-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID162674095
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2cn(CCN3CCCC3)c3ncccc23)N2CCC1CC2
InChIInChI=1S/C21H26N4O/c26-20-16-5-10-24(11-6-16)19(20)14-17-15-25(13-12-23-8-1-2-9-23)21-18(17)4-3-7-22-21/h3-4,7,14-16H,1-2,5-6,8-13H2/b19-14-
InChIKeyNDWHAVIKIIZWKT-RGEXLXHISA-N
XLogP2.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 162653346
(2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 155808877
[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methanol
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(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
4-[2-(3-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)ethyl]morpholine
CID 139373464
2-(1-chloroethyl)-3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridine
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CID 44540546
1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 79182622
3-iodo-1-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]pyridine
CID 67260713
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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 162674095) is (2Z)-2-[[1-(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2cn(CCN3CCCC3)c3ncccc23)N2CCC1CC2.
What is the InChIKey of (2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is NDWHAVIKIIZWKT-RGEXLXHISA-N. The full InChI is InChI=1S/C21H26N4O/c26-20-16-5-10-24(11-6-16)19(20)14-17-15-25(13-12-23-8-1-2-9-23)21-18(17)4-3-7-22-21/h3-4,7,14-16H,1-2,5-6,8-13H2/b19-14-.
What are the key properties of (2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 350.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 162674095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).