1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone

C19H23N3O2 — CID 172506092

IUPAC1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
SMILESCCC1CC2C=CC1N(C(=O)Cc1c[nH]c3ccc(OC)nc13)C2
InChIInChI=1S/C19H23N3O2/c1-3-13-8-12-4-6-16(13)22(11-12)18(23)9-14-10-20-15-5-7-17(24-2)21-19(14)15/h4-7,10,12-13,16,20H,3,8-9,11H2,1-2H3
InChIKeyBHIVGZZMJPVMBA-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.93
Rot. Bonds4

About 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone

1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone (PubChem CID 172506092) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
PubChem CID172506092
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
SMILESCCC1CC2C=CC1N(C(=O)Cc1c[nH]c3ccc(OC)nc13)C2
InChIInChI=1S/C19H23N3O2/c1-3-13-8-12-4-6-16(13)22(11-12)18(23)9-14-10-20-15-5-7-17(24-2)21-19(14)15/h4-7,10,12-13,16,20H,3,8-9,11H2,1-2H3
InChIKeyBHIVGZZMJPVMBA-UHFFFAOYSA-N
XLogP2.93
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone (CID 172506092) is 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone is CCC1CC2C=CC1N(C(=O)Cc1c[nH]c3ccc(OC)nc13)C2.
What is the InChIKey of 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone?
The InChIKey is BHIVGZZMJPVMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-13-8-12-4-6-16(13)22(11-12)18(23)9-14-10-20-15-5-7-17(24-2)21-19(14)15/h4-7,10,12-13,16,20H,3,8-9,11H2,1-2H3.
What are the key properties of 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone?
1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone has a molecular weight of 325.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 172506092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).