7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

C18H12N4O3 — CID 19691078

IUPAC7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3n1cccc1
InChIInChI=1S/C18H12N4O3/c23-17-16-19-12(18(24)25)9-22(16)15-13(20-17)10-5-1-2-6-11(10)14(15)21-7-3-4-8-21/h1-9,14H,(H,20,23)(H,24,25)
InChIKeySEZGYYXXLBFPSQ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.14
Rot. Bonds2

About 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (PubChem CID 19691078) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
PubChem CID19691078
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3n1cccc1
InChIInChI=1S/C18H12N4O3/c23-17-16-19-12(18(24)25)9-22(16)15-13(20-17)10-5-1-2-6-11(10)14(15)21-7-3-4-8-21/h1-9,14H,(H,20,23)(H,24,25)
InChIKeySEZGYYXXLBFPSQ-UHFFFAOYSA-N
XLogP2.14
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The IUPAC name of 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (CID 19691078) is 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.
What is the SMILES notation for 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The canonical SMILES for 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3n1cccc1.
What is the InChIKey of 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The InChIKey is SEZGYYXXLBFPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-17-16-19-12(18(24)25)9-22(16)15-13(20-17)10-5-1-2-6-11(10)14(15)21-7-3-4-8-21/h1-9,14H,(H,20,23)(H,24,25).
What are the key properties of 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is sourced from PubChem (CID 19691078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).