2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide

C24H28N6O3 — CID 52992254

IUPAC2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CN1NC2C3CC(c4ccc(C)c(C)c4)NN3C=CN2C1=O
InChIInChI=1S/C24H28N6O3/c1-15-8-9-17(12-16(15)2)19-13-20-23-27-30(24(32)28(23)10-11-29(20)26-19)14-22(31)25-18-6-4-5-7-21(18)33-3/h4-12,19-20,23,26-27H,13-14H2,1-3H3,(H,25,31)
InChIKeyMRFYIGHATGMBPA-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.62
Rot. Bonds5

About 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide

2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 52992254) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID52992254
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CN1NC2C3CC(c4ccc(C)c(C)c4)NN3C=CN2C1=O
InChIInChI=1S/C24H28N6O3/c1-15-8-9-17(12-16(15)2)19-13-20-23-27-30(24(32)28(23)10-11-29(20)26-19)14-22(31)25-18-6-4-5-7-21(18)33-3/h4-12,19-20,23,26-27H,13-14H2,1-3H3,(H,25,31)
InChIKeyMRFYIGHATGMBPA-UHFFFAOYSA-N
XLogP2.62
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methylphenyl)acetamide
CID 52992251
N-(2-methoxyphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
CID 52992332
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52992306
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 73340816
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 53006849
2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 73340812
methyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038642
N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 53076477
N-(2,4-dimethylphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038876
methyl 2-[[2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038679
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340843
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 8930541

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide (CID 52992254) is 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1NC2C3CC(c4ccc(C)c(C)c4)NN3C=CN2C1=O.
What is the InChIKey of 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is MRFYIGHATGMBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-8-9-17(12-16(15)2)19-13-20-23-27-30(24(32)28(23)10-11-29(20)26-19)14-22(31)25-18-6-4-5-7-21(18)33-3/h4-12,19-20,23,26-27H,13-14H2,1-3H3,(H,25,31).
What are the key properties of 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide?
2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 448.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 52992254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).