4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C18H14N2O2 — CID 155564181

IUPAC4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESNc1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
InChIInChI=1S/C18H14N2O2/c19-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13(11)15-16(14)18(22)20-17(15)21/h1-7,13-16H,19H2,(H,20,21,22)
InChIKeyPLOBPQHEVIXYCK-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.75
Rot. Bonds

About 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 155564181) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID155564181
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESNc1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
InChIInChI=1S/C18H14N2O2/c19-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13(11)15-16(14)18(22)20-17(15)21/h1-7,13-16H,19H2,(H,20,21,22)
InChIKeyPLOBPQHEVIXYCK-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 155564181) is 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is Nc1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12.
What is the InChIKey of 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is PLOBPQHEVIXYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c19-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13(11)15-16(14)18(22)20-17(15)21/h1-7,13-16H,19H2,(H,20,21,22).
What are the key properties of 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 290.32 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 155564181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).