7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene

C14H17ClN2O — CID 71462524

IUPAC7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C2=CC3CNCC(C2)C3)cnc1Cl
InChIInChI=1S/C14H17ClN2O/c1-18-13-5-12(8-17-14(13)15)11-3-9-2-10(4-11)7-16-6-9/h3,5,8-10,16H,2,4,6-7H2,1H3
InChIKeyIMWUFTIDVKJBTJ-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.76
Rot. Bonds2

About 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene

7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 71462524) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
PubChem CID71462524
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C2=CC3CNCC(C2)C3)cnc1Cl
InChIInChI=1S/C14H17ClN2O/c1-18-13-5-12(8-17-14(13)15)11-3-9-2-10(4-11)7-16-6-9/h3,5,8-10,16H,2,4,6-7H2,1H3
InChIKeyIMWUFTIDVKJBTJ-UHFFFAOYSA-N
XLogP2.76
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene (CID 71462524) is 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene is COc1cc(C2=CC3CNCC(C2)C3)cnc1Cl.
What is the InChIKey of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is IMWUFTIDVKJBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-18-13-5-12(8-17-14(13)15)11-3-9-2-10(4-11)7-16-6-9/h3,5,8-10,16H,2,4,6-7H2,1H3.
What are the key properties of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 264.76 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-5-methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 71462524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).