9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione

C20H17N5O4 — CID 45258272

IUPAC9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
SMILESCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4[nH]ncc4c32)cc1OC
InChIInChI=1S/C20H17N5O4/c1-28-13-6-3-9(7-14(13)29-2)15-16-10-8-21-25-11(10)4-5-12(16)22-18-17(15)19(26)24-20(27)23-18/h3-8,15H,1-2H3,(H,21,25)(H3,22,23,24,26,27)
InChIKeyZWIFYFNOTYKBCN-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.19
Rot. Bonds3

About 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione

9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione (PubChem CID 45258272) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
PubChem CID45258272
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione
SMILESCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4[nH]ncc4c32)cc1OC
InChIInChI=1S/C20H17N5O4/c1-28-13-6-3-9(7-14(13)29-2)15-16-10-8-21-25-11(10)4-5-12(16)22-18-17(15)19(26)24-20(27)23-18/h3-8,15H,1-2H3,(H,21,25)(H3,22,23,24,26,27)
InChIKeyZWIFYFNOTYKBCN-UHFFFAOYSA-N
XLogP2.19
TPSA124.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione (CID 45258272) is 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione is COc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4[nH]ncc4c32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
The InChIKey is ZWIFYFNOTYKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-28-13-6-3-9(7-14(13)29-2)15-16-10-8-21-25-11(10)4-5-12(16)22-18-17(15)19(26)24-20(27)23-18/h3-8,15H,1-2H3,(H,21,25)(H3,22,23,24,26,27).
What are the key properties of 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione?
9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione has a molecular weight of 391.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-2,4,6,13,14-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11(15),12,16-pentaene-5,7-dione is sourced from PubChem (CID 45258272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).