9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone

C19H17N5O6 — CID 139216946

IUPAC9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
SMILESCOc1ccc(-c2c3c(=O)[nH]c(=O)n(C)c3nc3c2c(=O)[nH]c(=O)n3C)cc1OC
InChIInChI=1S/C19H17N5O6/c1-23-14-12(16(25)21-18(23)27)11(8-5-6-9(29-3)10(7-8)30-4)13-15(20-14)24(2)19(28)22-17(13)26/h5-7H,1-4H3,(H,21,25,27)(H,22,26,28)
InChIKeyZCLXYYGOXWDKJH-UHFFFAOYSA-N
MW411.37 g/mol
LogP-0.15
Rot. Bonds3

About 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone

9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone (PubChem CID 139216946) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
PubChem CID139216946
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC Name9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
SMILESCOc1ccc(-c2c3c(=O)[nH]c(=O)n(C)c3nc3c2c(=O)[nH]c(=O)n3C)cc1OC
InChIInChI=1S/C19H17N5O6/c1-23-14-12(16(25)21-18(23)27)11(8-5-6-9(29-3)10(7-8)30-4)13-15(20-14)24(2)19(28)22-17(13)26/h5-7H,1-4H3,(H,21,25,27)(H,22,26,28)
InChIKeyZCLXYYGOXWDKJH-UHFFFAOYSA-N
XLogP-0.15
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone (CID 139216946) is 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone is COc1ccc(-c2c3c(=O)[nH]c(=O)n(C)c3nc3c2c(=O)[nH]c(=O)n3C)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone?
The InChIKey is ZCLXYYGOXWDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-23-14-12(16(25)21-18(23)27)11(8-5-6-9(29-3)10(7-8)30-4)13-15(20-14)24(2)19(28)22-17(13)26/h5-7H,1-4H3,(H,21,25,27)(H,22,26,28).
What are the key properties of 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone?
9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone has a molecular weight of 411.37 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-4,14-dimethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone is sourced from PubChem (CID 139216946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).