11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid

C18H16N4O4 — CID 121262811

IUPAC11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid
SMILESCOC(=O)c1cccc(N2CCc3c(cnc4cc(C(=O)O)nn34)C2)c1
InChIInChI=1S/C18H16N4O4/c1-26-18(25)11-3-2-4-13(7-11)21-6-5-15-12(10-21)9-19-16-8-14(17(23)24)20-22(15)16/h2-4,7-9H,5-6,10H2,1H3,(H,23,24)
InChIKeySLFIEPXJIXDSKM-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.78
Rot. Bonds3

About 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid

11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid (PubChem CID 121262811) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid
PubChem CID121262811
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid
SMILESCOC(=O)c1cccc(N2CCc3c(cnc4cc(C(=O)O)nn34)C2)c1
InChIInChI=1S/C18H16N4O4/c1-26-18(25)11-3-2-4-13(7-11)21-6-5-15-12(10-21)9-19-16-8-14(17(23)24)20-22(15)16/h2-4,7-9H,5-6,10H2,1H3,(H,23,24)
InChIKeySLFIEPXJIXDSKM-UHFFFAOYSA-N
XLogP1.78
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid?
The IUPAC name of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid (CID 121262811) is 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid.
What is the SMILES notation for 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid?
The canonical SMILES for 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid is COC(=O)c1cccc(N2CCc3c(cnc4cc(C(=O)O)nn34)C2)c1.
What is the InChIKey of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid?
The InChIKey is SLFIEPXJIXDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-26-18(25)11-3-2-4-13(7-11)21-6-5-15-12(10-21)9-19-16-8-14(17(23)24)20-22(15)16/h2-4,7-9H,5-6,10H2,1H3,(H,23,24).
What are the key properties of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid?
11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid is sourced from PubChem (CID 121262811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).