11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid

C20H10N2O4 — CID 132597479

IUPAC11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid
SMILESO=C(O)c1cc2c3ccccc3c3cc(C(=O)O)nc4ccc(n1)c2c43
InChIInChI=1S/C20H10N2O4/c23-19(24)15-7-11-9-3-1-2-4-10(9)12-8-16(20(25)26)22-14-6-5-13(21-15)17(11)18(12)14/h1-8H,(H,23,24)(H,25,26)
InChIKeyNBENDTHIYQMGNI-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.92
Rot. Bonds2

About 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid

11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid (PubChem CID 132597479) has the molecular formula C20H10N2O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid.

Molecular Properties

Compound Name11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid
PubChem CID132597479
Molecular FormulaC20H10N2O4
Molecular Weight342.31 g/mol
Exact Mass342.06
IUPAC Name11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid
SMILESO=C(O)c1cc2c3ccccc3c3cc(C(=O)O)nc4ccc(n1)c2c43
InChIInChI=1S/C20H10N2O4/c23-19(24)15-7-11-9-3-1-2-4-10(9)12-8-16(20(25)26)22-14-6-5-13(21-15)17(11)18(12)14/h1-8H,(H,23,24)(H,25,26)
InChIKeyNBENDTHIYQMGNI-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 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid?
The IUPAC name of 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid (CID 132597479) is 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid.
What is the SMILES notation for 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid?
The canonical SMILES for 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid is O=C(O)c1cc2c3ccccc3c3cc(C(=O)O)nc4ccc(n1)c2c43.
What is the InChIKey of 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid?
The InChIKey is NBENDTHIYQMGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O4/c23-19(24)15-7-11-9-3-1-2-4-10(9)12-8-16(20(25)26)22-14-6-5-13(21-15)17(11)18(12)14/h1-8H,(H,23,24)(H,25,26).
What are the key properties of 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid?
11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-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 11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12(20),13,15(19),16-decaene-10,17-dicarboxylic acid is sourced from PubChem (CID 132597479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).