2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

C22H23NO2 — CID 3085258

IUPAC2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CCc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C22H23NO2/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22(24)25)14-20(16)21/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,24,25)
InChIKeyVNSDQOCKNPJFDL-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.01
Rot. Bonds1

About 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (PubChem CID 3085258) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
PubChem CID3085258
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CCc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C22H23NO2/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22(24)25)14-20(16)21/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,24,25)
InChIKeyVNSDQOCKNPJFDL-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The IUPAC name of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (CID 3085258) is 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is CN1CCC(=C2c3ccccc3CCc3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The InChIKey is VNSDQOCKNPJFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22(24)25)14-20(16)21/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,24,25).
What are the key properties of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is sourced from PubChem (CID 3085258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).