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

C24H21N3O5 — CID 2846761

IUPAC2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)C32)cc1OC
InChIInChI=1S/C24H21N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11,17-18H,1-4H3
InChIKeyCENGIFUPSRNXKY-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.18
Rot. Bonds3

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

2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (PubChem CID 2846761) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID2846761
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)C32)cc1OC
InChIInChI=1S/C24H21N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11,17-18H,1-4H3
InChIKeyCENGIFUPSRNXKY-UHFFFAOYSA-N
XLogP2.18
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 2846761) is 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is COc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)C32)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The InChIKey is CENGIFUPSRNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11,17-18H,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione has a molecular weight of 431.45 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 2846761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).