9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C23H22N4O4 — CID 46265693

IUPAC9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1ccc(C2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c(OC)c1
InChIInChI=1S/C23H22N4O4/c1-25-20-15(22(28)26(2)23(25)29)12-27-17-8-6-5-7-16(17)24-19(21(20)27)14-10-9-13(30-3)11-18(14)31-4/h5-12,19,24H,1-4H3
InChIKeyNXAPXFONIIZAHU-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.56
Rot. Bonds3

About 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 46265693) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID46265693
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1ccc(C2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c(OC)c1
InChIInChI=1S/C23H22N4O4/c1-25-20-15(22(28)26(2)23(25)29)12-27-17-8-6-5-7-16(17)24-19(21(20)27)14-10-9-13(30-3)11-18(14)31-4/h5-12,19,24H,1-4H3
InChIKeyNXAPXFONIIZAHU-UHFFFAOYSA-N
XLogP2.56
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 46265693) is 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is COc1ccc(C2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is NXAPXFONIIZAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-25-20-15(22(28)26(2)23(25)29)12-27-17-8-6-5-7-16(17)24-19(21(20)27)14-10-9-13(30-3)11-18(14)31-4/h5-12,19,24H,1-4H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 418.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 46265693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).