3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid

C15H8N4O6 — CID 135444601

IUPAC3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
SMILESO=C(O)c1cc2c3ncnc3c3[nH]c(C(=O)O)cc(C(=O)O)c3c2[nH]1
InChIInChI=1S/C15H8N4O6/c20-13(21)4-1-6(14(22)23)19-11-8(4)9-5(2-7(18-9)15(24)25)10-12(11)17-3-16-10/h1-3,18-19H,(H,20,21)(H,22,23)(H,24,25)
InChIKeyFASNVLSYKVPADV-UHFFFAOYSA-N
MW340.25 g/mol
LogP1.69
Rot. Bonds3

About 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid

3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid (PubChem CID 135444601) has the molecular formula C15H8N4O6 and a molecular weight of 340.25 g/mol. Its IUPAC name is 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid.

Molecular Properties

Compound Name3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
PubChem CID135444601
Molecular FormulaC15H8N4O6
Molecular Weight340.25 g/mol
Exact Mass340.04
IUPAC Name3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
SMILESO=C(O)c1cc2c3ncnc3c3[nH]c(C(=O)O)cc(C(=O)O)c3c2[nH]1
InChIInChI=1S/C15H8N4O6/c20-13(21)4-1-6(14(22)23)19-11-8(4)9-5(2-7(18-9)15(24)25)10-12(11)17-3-16-10/h1-3,18-19H,(H,20,21)(H,22,23)(H,24,25)
InChIKeyFASNVLSYKVPADV-UHFFFAOYSA-N
XLogP1.69
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid with MolForge

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Related Compounds

4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
CID 163985232
4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
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5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
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quinazoline-4,5,7,8-tetracarboxylic acid
CID 139964547
4-(2-carboxyethyl)-5-oxa-3,10,16-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,8,10,12,14-heptaene-9,13,15-tricarboxylic acid
CID 135504705
1H-benzo[g]indole-2,7,9-tricarboxylic acid
CID 67524541
1H-indole-2,4,6-tricarboxylic acid
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4-amino-7-fluoro-1H-indole-2-carboxylic acid
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2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
CID 69419539
4-methyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
The IUPAC name of 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid (CID 135444601) is 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid.
What is the SMILES notation for 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
The canonical SMILES for 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid is O=C(O)c1cc2c3ncnc3c3[nH]c(C(=O)O)cc(C(=O)O)c3c2[nH]1.
What is the InChIKey of 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
The InChIKey is FASNVLSYKVPADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O6/c20-13(21)4-1-6(14(22)23)19-11-8(4)9-5(2-7(18-9)15(24)25)10-12(11)17-3-16-10/h1-3,18-19H,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid has a molecular weight of 340.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid is sourced from PubChem (CID 135444601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).