11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid

C19H17ClN4O5 — CID 86705605

IUPAC11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]c(C(=O)O)cc4c3N(C)C2=O)c1
InChIInChI=1S/C19H17ClN4O5/c1-23-16-9(7-21-17-11(16)6-12(22-17)18(25)26)8-24(19(23)27)13-4-10(28-2)5-14(29-3)15(13)20/h4-7H,8H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyZCKYTQGRCVGIAF-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.51
Rot. Bonds4

About 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid

11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid (PubChem CID 86705605) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid
PubChem CID86705605
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]c(C(=O)O)cc4c3N(C)C2=O)c1
InChIInChI=1S/C19H17ClN4O5/c1-23-16-9(7-21-17-11(16)6-12(22-17)18(25)26)8-24(19(23)27)13-4-10(28-2)5-14(29-3)15(13)20/h4-7H,8H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyZCKYTQGRCVGIAF-UHFFFAOYSA-N
XLogP3.51
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
The IUPAC name of 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid (CID 86705605) is 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid.
What is the SMILES notation for 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
The canonical SMILES for 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid is COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]c(C(=O)O)cc4c3N(C)C2=O)c1.
What is the InChIKey of 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
The InChIKey is ZCKYTQGRCVGIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-23-16-9(7-21-17-11(16)6-12(22-17)18(25)26)8-24(19(23)27)13-4-10(28-2)5-14(29-3)15(13)20/h4-7H,8H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid has a molecular weight of 416.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chloro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 86705605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).