19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid

C23H15NO2 — CID 87134110

IUPAC19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
SMILESO=C(O)C1=CC=c2ccc3c(ccc4c5c(ccc43)=CN=CC=C5)c2C1
InChIInChI=1S/C23H15NO2/c25-23(26)15-4-3-14-5-7-20-19-8-6-16-13-24-11-1-2-17(16)18(19)9-10-21(20)22(14)12-15/h1-11,13H,12H2,(H,25,26)
InChIKeyUYWKOUKLDXKAPN-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.18
Rot. Bonds1

About 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid

19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid (PubChem CID 87134110) has the molecular formula C23H15NO2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid.

Molecular Properties

Compound Name19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
PubChem CID87134110
Molecular FormulaC23H15NO2
Molecular Weight337.38 g/mol
Exact Mass337.11
IUPAC Name19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
SMILESO=C(O)C1=CC=c2ccc3c(ccc4c5c(ccc43)=CN=CC=C5)c2C1
InChIInChI=1S/C23H15NO2/c25-23(26)15-4-3-14-5-7-20-19-8-6-16-13-24-11-1-2-17(16)18(19)9-10-21(20)22(14)12-15/h1-11,13H,12H2,(H,25,26)
InChIKeyUYWKOUKLDXKAPN-UHFFFAOYSA-N
XLogP3.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
The IUPAC name of 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid (CID 87134110) is 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid.
What is the SMILES notation for 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
The canonical SMILES for 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid is O=C(O)C1=CC=c2ccc3c(ccc4c5c(ccc43)=CN=CC=C5)c2C1.
What is the InChIKey of 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
The InChIKey is UYWKOUKLDXKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO2/c25-23(26)15-4-3-14-5-7-20-19-8-6-16-13-24-11-1-2-17(16)18(19)9-10-21(20)22(14)12-15/h1-11,13H,12H2,(H,25,26).
What are the key properties of 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylic acid is sourced from PubChem (CID 87134110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).