11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid

C17H15NO2 — CID 4240945

IUPAC11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid
SMILESO=C(O)C1Nc2ccc3ccccc3c2C2C=CCC12
InChIInChI=1S/C17H15NO2/c19-17(20)16-13-7-3-6-12(13)15-11-5-2-1-4-10(11)8-9-14(15)18-16/h1-6,8-9,12-13,16,18H,7H2,(H,19,20)
InChIKeyGLXGRTQDOFCAAZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.38
Rot. Bonds1

About 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid

11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid (PubChem CID 4240945) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid
PubChem CID4240945
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid
SMILESO=C(O)C1Nc2ccc3ccccc3c2C2C=CCC12
InChIInChI=1S/C17H15NO2/c19-17(20)16-13-7-3-6-12(13)15-11-5-2-1-4-10(11)8-9-14(15)18-16/h1-6,8-9,12-13,16,18H,7H2,(H,19,20)
InChIKeyGLXGRTQDOFCAAZ-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3124342
1,3-Dimethyl-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid
CID 4533882
3-{4-[(Naphthalen-2-ylmethyl)amino]phenyl}propanoic acid
CID 24825491
8-Methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
6,7-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646406
2-Methyl-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid
CID 2869257
8-Acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3136298
8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3115075
7,9-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3125599
5,7-Dimethyl-4-phenylacetylamino-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168574
Ethyl 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
CID 162668701
4-Methyl-1,2,3,4-tetrahydro-benzo[f]quinoline-2-carboxylic acid
CID 4895764

Frequently Asked Questions

What is the IUPAC name of 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid?
The IUPAC name of 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid (CID 4240945) is 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid.
What is the SMILES notation for 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid?
The canonical SMILES for 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid is O=C(O)C1Nc2ccc3ccccc3c2C2C=CCC12.
What is the InChIKey of 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid?
The InChIKey is GLXGRTQDOFCAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c19-17(20)16-13-7-3-6-12(13)15-11-5-2-1-4-10(11)8-9-14(15)18-16/h1-6,8-9,12-13,16,18H,7H2,(H,19,20).
What are the key properties of 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid?
11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylic acid is sourced from PubChem (CID 4240945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).