4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

C23H23NO2 — CID 139811236

IUPAC4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
SMILESC=Cc1ccc2c(c1)C1(c3ccccc3)CCC2C2(C(=O)O)CNCC12
InChIInChI=1S/C23H23NO2/c1-2-15-8-9-17-18-10-11-22(19(17)12-15,16-6-4-3-5-7-16)20-13-24-14-23(18,20)21(25)26/h2-9,12,18,20,24H,1,10-11,13-14H2,(H,25,26)
InChIKeyWMRWKUWVJZWDJK-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds3

About 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (PubChem CID 139811236) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
PubChem CID139811236
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
SMILESC=Cc1ccc2c(c1)C1(c3ccccc3)CCC2C2(C(=O)O)CNCC12
InChIInChI=1S/C23H23NO2/c1-2-15-8-9-17-18-10-11-22(19(17)12-15,16-6-4-3-5-7-16)20-13-24-14-23(18,20)21(25)26/h2-9,12,18,20,24H,1,10-11,13-14H2,(H,25,26)
InChIKeyWMRWKUWVJZWDJK-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The IUPAC name of 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (CID 139811236) is 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.
What is the SMILES notation for 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The canonical SMILES for 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is C=Cc1ccc2c(c1)C1(c3ccccc3)CCC2C2(C(=O)O)CNCC12.
What is the InChIKey of 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The InChIKey is WMRWKUWVJZWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-15-8-9-17-18-10-11-22(19(17)12-15,16-6-4-3-5-7-16)20-13-24-14-23(18,20)21(25)26/h2-9,12,18,20,24H,1,10-11,13-14H2,(H,25,26).
What are the key properties of 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 139811236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).