2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione

C23H25N5O2 — CID 135417574

IUPAC2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
SMILESCCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1
InChIInChI=1S/C23H25N5O2/c1-5-13-6-8-14(9-7-13)17-18-15(10-23(3,4)11-16(18)29)25-20-19(17)21(30)26-22-24-12(2)27-28(20)22/h6-9,17,25H,5,10-11H2,1-4H3,(H,24,26,27,30)
InChIKeyHZHKNLOXOFJJEO-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.49
Rot. Bonds2

About 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione

2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione (PubChem CID 135417574) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
PubChem CID135417574
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
SMILESCCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1
InChIInChI=1S/C23H25N5O2/c1-5-13-6-8-14(9-7-13)17-18-15(10-23(3,4)11-16(18)29)25-20-19(17)21(30)26-22-24-12(2)27-28(20)22/h6-9,17,25H,5,10-11H2,1-4H3,(H,24,26,27,30)
InChIKeyHZHKNLOXOFJJEO-UHFFFAOYSA-N
XLogP3.49
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione with MolForge

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Related Compounds

6,6,13-Trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
CID 135417573
6-(4-fluorophenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417576
7-methyl-2-phenacyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 136747705
(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione
CID 135745651
(2R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
CID 135783787
(2S)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
CID 135783788
N-(2-benzyl-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexanecarboxamide
CID 135465213
N-[5-hydroxy-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]hexanamide
CID 135472109
N-[5-hydroxy-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cyclohexanecarboxamide
CID 135532032
N-[5-hydroxy-2-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylbutanamide
CID 135532039
2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
CID 135715041
2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
CID 135715043

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The IUPAC name of 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione (CID 135417574) is 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione.
What is the SMILES notation for 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The canonical SMILES for 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione is CCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The InChIKey is HZHKNLOXOFJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-5-13-6-8-14(9-7-13)17-18-15(10-23(3,4)11-16(18)29)25-20-19(17)21(30)26-22-24-12(2)27-28(20)22/h6-9,17,25H,5,10-11H2,1-4H3,(H,24,26,27,30).
What are the key properties of 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione has a molecular weight of 403.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione is sourced from PubChem (CID 135417574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).