2-(4-ethoxyphenyl)-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

C24H21N3O4 — CID 2858218

IUPAC2-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)C32)cc1
InChIInChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17-18H,4H2,1-3H3
InChIKeyILMNYYUTPUOERC-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.56
Rot. Bonds3

About 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 2858218) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 CID2858218
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)C32)cc1
InChIInChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17-18H,4H2,1-3H3
InChIKeyILMNYYUTPUOERC-UHFFFAOYSA-N
XLogP2.56
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethoxyphenyl)-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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Related Compounds

5-(4-ethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217630
5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl acetate
CID 655363
5-[4-(benzyloxy)phenyl]-1-methyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2887078
10-(4-methoxyphenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3117967
10-(4-methoxyphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3940608
5-(4-methoxyphenyl)-1,3-dimethyl-5,5a-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2848228
5-(3,4-dihydroxyphenyl)-1,3-dimethyl-5,5a-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2858810
5-(4-methoxyphenyl)-1,3-dimethyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 4006277
5-(3,4-dimethoxyphenyl)-1,3-dimethyl-5,5a-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2846761
5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-5,5a-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2847066
5-(4-hydroxyphenyl)-1,3-dimethyl-5,5a-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 3113138
2-[4-(4-Fluorophenoxy)phenyl]-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 24132084

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 2858218) is 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 CCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)C32)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-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 ILMNYYUTPUOERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17-18H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 415.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-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 2858218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).