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

C23H25ClN6O4 — CID 52992306

IUPAC2-[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
SMILESCOc1ccc(NC(=O)CN2NC3C4CC(c5ccc(Cl)cc5)NN4C=CN3C2=O)c(OC)c1
InChIInChI=1S/C23H25ClN6O4/c1-33-16-7-8-17(20(11-16)34-2)25-21(31)13-30-23(32)28-9-10-29-19(22(28)27-30)12-18(26-29)14-3-5-15(24)6-4-14/h3-11,18-19,22,26-27H,12-13H2,1-2H3,(H,25,31)
InChIKeyBIIGMRALTNHKDG-UHFFFAOYSA-N
MW484.94 g/mol
LogP2.67
Rot. Bonds6

About 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

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 (PubChem CID 52992306) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID52992306
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Name2-[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
SMILESCOc1ccc(NC(=O)CN2NC3C4CC(c5ccc(Cl)cc5)NN4C=CN3C2=O)c(OC)c1
InChIInChI=1S/C23H25ClN6O4/c1-33-16-7-8-17(20(11-16)34-2)25-21(31)13-30-23(32)28-9-10-29-19(22(28)27-30)12-18(26-29)14-3-5-15(24)6-4-14/h3-11,18-19,22,26-27H,12-13H2,1-2H3,(H,25,31)
InChIKeyBIIGMRALTNHKDG-UHFFFAOYSA-N
XLogP2.67
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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-(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
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-(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
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-(2,4-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893980
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
2-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 17423898
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
2-(2,4-dichlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2709356
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 7659824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CN2NC3C4CC(c5ccc(Cl)cc5)NN4C=CN3C2=O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is BIIGMRALTNHKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-33-16-7-8-17(20(11-16)34-2)25-21(31)13-30-23(32)28-9-10-29-19(22(28)27-30)12-18(26-29)14-3-5-15(24)6-4-14/h3-11,18-19,22,26-27H,12-13H2,1-2H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 484.94 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52992306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).