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

C18H11N3O9 — CID 135504705

IUPAC4-(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
SMILESO=C(O)CCc1nc2c3[nH]c(C(=O)O)cc(C(=O)O)c3c3nc(C(=O)O)cc3c2o1
InChIInChI=1S/C18H11N3O9/c22-10(23)2-1-9-21-14-13-11(5(16(24)25)3-7(20-13)17(26)27)12-6(15(14)30-9)4-8(19-12)18(28)29/h3-4,20H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyHHLZTNCPEPMWHG-UHFFFAOYSA-N
MW413.30 g/mol
LogP1.97
Rot. Bonds6

About 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

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 (PubChem CID 135504705) has the molecular formula C18H11N3O9 and a molecular weight of 413.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID135504705
Molecular FormulaC18H11N3O9
Molecular Weight413.30 g/mol
Exact Mass413.05
IUPAC Name4-(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
SMILESO=C(O)CCc1nc2c3[nH]c(C(=O)O)cc(C(=O)O)c3c3nc(C(=O)O)cc3c2o1
InChIInChI=1S/C18H11N3O9/c22-10(23)2-1-9-21-14-13-11(5(16(24)25)3-7(20-13)17(26)27)12-6(15(14)30-9)4-8(19-12)18(28)29/h3-4,20H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyHHLZTNCPEPMWHG-UHFFFAOYSA-N
XLogP1.97
TPSA203.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCc1nc2c3[nH]c(C(=O)O)cc(C(=O)O)c3c3nc(C(=O)O)cc3c2o1.
What is the InChIKey of 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?
The InChIKey is HHLZTNCPEPMWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O9/c22-10(23)2-1-9-21-14-13-11(5(16(24)25)3-7(20-13)17(26)27)12-6(15(14)30-9)4-8(19-12)18(28)29/h3-4,20H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 413.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135504705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).