[2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate

C20H23N3O4 — CID 172506200

IUPAC[2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
SMILESCOc1ccc2[nH]cc(CC(=O)N3CC4C=CC3C(COC(C)=O)C4)c2n1
InChIInChI=1S/C20H23N3O4/c1-12(24)27-11-15-7-13-3-5-17(15)23(10-13)19(25)8-14-9-21-16-4-6-18(26-2)22-20(14)16/h3-6,9,13,15,17,21H,7-8,10-11H2,1-2H3
InChIKeyGJYTZVZWURRTLJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.08
Rot. Bonds5

About [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate

[2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate (PubChem CID 172506200) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
PubChem CID172506200
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
SMILESCOc1ccc2[nH]cc(CC(=O)N3CC4C=CC3C(COC(C)=O)C4)c2n1
InChIInChI=1S/C20H23N3O4/c1-12(24)27-11-15-7-13-3-5-17(15)23(10-13)19(25)8-14-9-21-16-4-6-18(26-2)22-20(14)16/h3-6,9,13,15,17,21H,7-8,10-11H2,1-2H3
InChIKeyGJYTZVZWURRTLJ-UHFFFAOYSA-N
XLogP2.08
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
The IUPAC name of [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate (CID 172506200) is [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate.
What is the SMILES notation for [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
The canonical SMILES for [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate is COc1ccc2[nH]cc(CC(=O)N3CC4C=CC3C(COC(C)=O)C4)c2n1.
What is the InChIKey of [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
The InChIKey is GJYTZVZWURRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12(24)27-11-15-7-13-3-5-17(15)23(10-13)19(25)8-14-9-21-16-4-6-18(26-2)22-20(14)16/h3-6,9,13,15,17,21H,7-8,10-11H2,1-2H3.
What are the key properties of [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate?
[2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate has a molecular weight of 369.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]-2-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate is sourced from PubChem (CID 172506200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).