1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid

C19H16N4O2 — CID 162656235

IUPAC1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid
SMILESO=C(O)c1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C19H16N4O2/c24-19(25)12-5-6-14-15(9-12)22-18-17(21-14)20-10-16-13-4-2-1-3-11(13)7-8-23(16)18/h1-6,9,16H,7-8,10H2,(H,20,21)(H,24,25)
InChIKeyKAYJQZFTHWCLBC-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.86
Rot. Bonds1

About 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid

1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid (PubChem CID 162656235) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid.

Molecular Properties

Compound Name1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid
PubChem CID162656235
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid
SMILESO=C(O)c1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C19H16N4O2/c24-19(25)12-5-6-14-15(9-12)22-18-17(21-14)20-10-16-13-4-2-1-3-11(13)7-8-23(16)18/h1-6,9,16H,7-8,10H2,(H,20,21)(H,24,25)
InChIKeyKAYJQZFTHWCLBC-UHFFFAOYSA-N
XLogP2.86
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid?
The IUPAC name of 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid (CID 162656235) is 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid.
What is the SMILES notation for 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid?
The canonical SMILES for 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid is O=C(O)c1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3.
What is the InChIKey of 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid?
The InChIKey is KAYJQZFTHWCLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c24-19(25)12-5-6-14-15(9-12)22-18-17(21-14)20-10-16-13-4-2-1-3-11(13)7-8-23(16)18/h1-6,9,16H,7-8,10H2,(H,20,21)(H,24,25).
What are the key properties of 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid?
1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid is sourced from PubChem (CID 162656235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).