2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C22H17N3O6 — CID 72548527

IUPAC2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1cc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1O
InChIInChI=1S/C22H17N3O6/c1-30-12-7-9(8-13(31-2)19(12)27)14-15-17(10-5-3-4-6-11(10)18(15)26)23-20-16(14)21(28)25-22(29)24-20/h3-8,14,27H,1-2H3,(H3,23,24,25,28,29)
InChIKeyWHCAJWMNZZLNKD-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 72548527) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID72548527
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1cc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1O
InChIInChI=1S/C22H17N3O6/c1-30-12-7-9(8-13(31-2)19(12)27)14-15-17(10-5-3-4-6-11(10)18(15)26)23-20-16(14)21(28)25-22(29)24-20/h3-8,14,27H,1-2H3,(H3,23,24,25,28,29)
InChIKeyWHCAJWMNZZLNKD-UHFFFAOYSA-N
XLogP1.95
TPSA133.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 72548527) is 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is COc1cc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1O.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is WHCAJWMNZZLNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-30-12-7-9(8-13(31-2)19(12)27)14-15-17(10-5-3-4-6-11(10)18(15)26)23-20-16(14)21(28)25-22(29)24-20/h3-8,14,27H,1-2H3,(H3,23,24,25,28,29).
What are the key properties of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 419.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 72548527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).