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

C15H19ClN2O — CID 71460795

IUPAC7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl
InChIInChI=1S/C15H19ClN2O/c1-18-8-10-3-11(9-18)5-12(4-10)13-6-14(19-2)15(16)17-7-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyDRZJLSBEDUUOBI-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.10
Rot. Bonds2

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

7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 71460795) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene
PubChem CID71460795
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl
InChIInChI=1S/C15H19ClN2O/c1-18-8-10-3-11(9-18)5-12(4-10)13-6-14(19-2)15(16)17-7-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyDRZJLSBEDUUOBI-UHFFFAOYSA-N
XLogP3.10
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-methyl-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene (CID 71460795) is 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene is COc1cc(C2=CC3CC(C2)CN(C)C3)cnc1Cl.
What is the InChIKey of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is DRZJLSBEDUUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-18-8-10-3-11(9-18)5-12(4-10)13-6-14(19-2)15(16)17-7-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3.
What are the key properties of 7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene?
7-(6-chloro-5-methoxy-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 278.78 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 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-methyl-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 71460795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).