5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid

C20H10N2O4 — CID 134957597

IUPAC5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid
SMILESO=C(O)c1cc2c3cccc4nc(C(=O)O)cc(c5cccc(n1)c52)c43
InChIInChI=1S/C20H10N2O4/c23-19(24)15-8-12-10-4-2-6-14-18(10)11(7-16(22-14)20(25)26)9-3-1-5-13(21-15)17(9)12/h1-8H,(H,23,24)(H,25,26)
InChIKeyQDUFGLKIWYVFKH-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.92
Rot. Bonds2

About 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid

5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid (PubChem CID 134957597) has the molecular formula C20H10N2O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid.

Molecular Properties

Compound Name5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid
PubChem CID134957597
Molecular FormulaC20H10N2O4
Molecular Weight342.31 g/mol
Exact Mass342.06
IUPAC Name5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid
SMILESO=C(O)c1cc2c3cccc4nc(C(=O)O)cc(c5cccc(n1)c52)c43
InChIInChI=1S/C20H10N2O4/c23-19(24)15-8-12-10-4-2-6-14-18(10)11(7-16(22-14)20(25)26)9-3-1-5-13(21-15)17(9)12/h1-8H,(H,23,24)(H,25,26)
InChIKeyQDUFGLKIWYVFKH-UHFFFAOYSA-N
XLogP3.92
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid?
The IUPAC name of 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid (CID 134957597) is 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid.
What is the SMILES notation for 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid?
The canonical SMILES for 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid is O=C(O)c1cc2c3cccc4nc(C(=O)O)cc(c5cccc(n1)c52)c43.
What is the InChIKey of 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid?
The InChIKey is QDUFGLKIWYVFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O4/c23-19(24)15-8-12-10-4-2-6-14-18(10)11(7-16(22-14)20(25)26)9-3-1-5-13(21-15)17(9)12/h1-8H,(H,23,24)(H,25,26).
What are the key properties of 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid?
5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid has a molecular weight of 342.31 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid is sourced from PubChem (CID 134957597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).