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

C24H28N6O2 — CID 52992251

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-methylphenyl)acetamide
SMILESCc1ccc(C2CC3C4NN(CC(=O)Nc5ccccc5C)C(=O)N4C=CN3N2)cc1C
InChIInChI=1S/C24H28N6O2/c1-15-8-9-18(12-17(15)3)20-13-21-23-27-30(24(32)28(23)10-11-29(21)26-20)14-22(31)25-19-7-5-4-6-16(19)2/h4-12,20-21,23,26-27H,13-14H2,1-3H3,(H,25,31)
InChIKeyODXPTUNCWVMLPL-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.92
Rot. Bonds4

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-methylphenyl)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-methylphenyl)acetamide (PubChem CID 52992251) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 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-methylphenyl)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-methylphenyl)acetamide
PubChem CID52992251
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
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-methylphenyl)acetamide
SMILESCc1ccc(C2CC3C4NN(CC(=O)Nc5ccccc5C)C(=O)N4C=CN3N2)cc1C
InChIInChI=1S/C24H28N6O2/c1-15-8-9-18(12-17(15)3)20-13-21-23-27-30(24(32)28(23)10-11-29(21)26-20)14-22(31)25-19-7-5-4-6-16(19)2/h4-12,20-21,23,26-27H,13-14H2,1-3H3,(H,25,31)
InChIKeyODXPTUNCWVMLPL-UHFFFAOYSA-N
XLogP2.92
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylphenyl)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-methoxyphenyl)acetamide
CID 52992254
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
N-(2,4-dimethylphenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038735
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
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
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53038685
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
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-methylphenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82704678
N-(2-methylphenyl)-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 851505

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-methylphenyl)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-methylphenyl)acetamide (CID 52992251) 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-methylphenyl)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-methylphenyl)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-methylphenyl)acetamide is Cc1ccc(C2CC3C4NN(CC(=O)Nc5ccccc5C)C(=O)N4C=CN3N2)cc1C.
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-methylphenyl)acetamide?
The InChIKey is ODXPTUNCWVMLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15-8-9-18(12-17(15)3)20-13-21-23-27-30(24(32)28(23)10-11-29(21)26-20)14-22(31)25-19-7-5-4-6-16(19)2/h4-12,20-21,23,26-27H,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-methylphenyl)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-methylphenyl)acetamide has a molecular weight of 432.53 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylphenyl)acetamide is sourced from PubChem (CID 52992251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).