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

C22H21N3O — CID 155808877

IUPAC(2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2cn(Cc3ccccc3)c3ncccc23)N2CCC1CC2
InChIInChI=1S/C22H21N3O/c26-21-17-8-11-24(12-9-17)20(21)13-18-15-25(14-16-5-2-1-3-6-16)22-19(18)7-4-10-23-22/h1-7,10,13,15,17H,8-9,11-12,14H2/b20-13-
InChIKeyMMZWLMVQSCCJIJ-MOSHPQCFSA-N
MW343.43 g/mol
LogP3.72
Rot. Bonds3

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

(2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 155808877) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID155808877
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2cn(Cc3ccccc3)c3ncccc23)N2CCC1CC2
InChIInChI=1S/C22H21N3O/c26-21-17-8-11-24(12-9-17)20(21)13-18-15-25(14-16-5-2-1-3-6-16)22-19(18)7-4-10-23-22/h1-7,10,13,15,17H,8-9,11-12,14H2/b20-13-
InChIKeyMMZWLMVQSCCJIJ-MOSHPQCFSA-N
XLogP3.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 71580729
1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413891
(2E)-2-[(2-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 777571
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 42627940
2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CID 141173572
1-benzyl-2-(4-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 15073525

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 155808877) is (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2cn(Cc3ccccc3)c3ncccc23)N2CCC1CC2.
What is the InChIKey of (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is MMZWLMVQSCCJIJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H21N3O/c26-21-17-8-11-24(12-9-17)20(21)13-18-15-25(14-16-5-2-1-3-6-16)22-19(18)7-4-10-23-22/h1-7,10,13,15,17H,8-9,11-12,14H2/b20-13-.
What are the key properties of (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 343.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-benzylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 155808877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).