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

C24H26N6O4 — CID 52992340

IUPACN-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
SMILESCOc1ccc(C2CC3C4NN(CC(=O)Nc5cccc(C(C)=O)c5)C(=O)N4C=CN3N2)cc1
InChIInChI=1S/C24H26N6O4/c1-15(31)17-4-3-5-18(12-17)25-22(32)14-30-24(33)28-10-11-29-21(23(28)27-30)13-20(26-29)16-6-8-19(34-2)9-7-16/h3-12,20-21,23,26-27H,13-14H2,1-2H3,(H,25,32)
InChIKeyNCSJMEDCZUEQEW-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.21
Rot. Bonds6

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

N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide (PubChem CID 52992340) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
PubChem CID52992340
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC NameN-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
SMILESCOc1ccc(C2CC3C4NN(CC(=O)Nc5cccc(C(C)=O)c5)C(=O)N4C=CN3N2)cc1
InChIInChI=1S/C24H26N6O4/c1-15(31)17-4-3-5-18(12-17)25-22(32)14-30-24(33)28-10-11-29-21(23(28)27-30)13-20(26-29)16-6-8-19(34-2)9-7-16/h3-12,20-21,23,26-27H,13-14H2,1-2H3,(H,25,32)
InChIKeyNCSJMEDCZUEQEW-UHFFFAOYSA-N
XLogP2.21
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
CID 52992396
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-(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
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide
CID 52992300
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 52992295
N-(3-methoxyphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340652
N-(3-acetylphenyl)-5-(4-methoxyphenyl)pyrazolidine-3-carboxamide
CID 75234345
ethyl 4-[[2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038881
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338614
N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 7935502
N-cyclohexyl-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
CID 51894035
N-(3-methylphenyl)-2-[2-(4-methylphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338587

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide (CID 52992340) is N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide is COc1ccc(C2CC3C4NN(CC(=O)Nc5cccc(C(C)=O)c5)C(=O)N4C=CN3N2)cc1.
What is the InChIKey of N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide?
The InChIKey is NCSJMEDCZUEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-15(31)17-4-3-5-18(12-17)25-22(32)14-30-24(33)28-10-11-29-21(23(28)27-30)13-20(26-29)16-6-8-19(34-2)9-7-16/h3-12,20-21,23,26-27H,13-14H2,1-2H3,(H,25,32).
What are the key properties of N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide?
N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide has a molecular weight of 462.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide is sourced from PubChem (CID 52992340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).