phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H15N3O2 — CID 134841163

IUPACphenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CC2C=CC1N2c1ccccn1
InChIInChI=1S/C17H15N3O2/c21-17(22-14-6-2-1-3-7-14)19-12-13-9-10-16(19)20(13)15-8-4-5-11-18-15/h1-11,13,16H,12H2
InChIKeyDLJXCFPMYIDLBK-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.67
Rot. Bonds2

About phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate

phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134841163) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namephenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134841163
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namephenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CC2C=CC1N2c1ccccn1
InChIInChI=1S/C17H15N3O2/c21-17(22-14-6-2-1-3-7-14)19-12-13-9-10-16(19)20(13)15-8-4-5-11-18-15/h1-11,13,16H,12H2
InChIKeyDLJXCFPMYIDLBK-UHFFFAOYSA-N
XLogP2.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-phenoxy-N-(1-pyridin-2-ylpiperidin-3-yl)propanamide
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(2R)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 129395627

Frequently Asked Questions

What is the IUPAC name of phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134841163) is phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccccc1)N1CC2C=CC1N2c1ccccn1.
What is the InChIKey of phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DLJXCFPMYIDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-17(22-14-6-2-1-3-7-14)19-12-13-9-10-16(19)20(13)15-8-4-5-11-18-15/h1-11,13,16H,12H2.
What are the key properties of phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate?
phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-pyridin-2-yl-2,7-diazabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134841163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).