N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide

C27H26N2O4 — CID 19646512

IUPACN-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1ccccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H26N2O4/c1-15-7-9-16(10-8-15)25(30)28(21-5-3-4-6-22(21)33-2)14-29-26(31)23-17-11-12-18(20-13-19(17)20)24(23)27(29)32/h3-12,17-20,23-24H,13-14H2,1-2H3
InChIKeyYJSRLADWYCGBMB-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.66
Rot. Bonds5

About N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide

N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide (PubChem CID 19646512) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide
PubChem CID19646512
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC NameN-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1ccccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H26N2O4/c1-15-7-9-16(10-8-15)25(30)28(21-5-3-4-6-22(21)33-2)14-29-26(31)23-17-11-12-18(20-13-19(17)20)24(23)27(29)32/h3-12,17-20,23-24H,13-14H2,1-2H3
InChIKeyYJSRLADWYCGBMB-UHFFFAOYSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)benzamide
CID 98106222
4-chloro-N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)benzamide
CID 100807967
N-[[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)-2-methylbenzamide
CID 98106628
N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)-2-methylbenzamide
CID 100807954
N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 124714414
N-[[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 100807973
N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 98106644
N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide
CID 19646524
N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
CID 98320323
N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 3719137
N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807917
N-(4-chlorophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide
CID 19646297

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
The IUPAC name of N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide (CID 19646512) is N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
The canonical SMILES for N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide is COc1ccccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
The InChIKey is YJSRLADWYCGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15-7-9-16(10-8-15)25(30)28(21-5-3-4-6-22(21)33-2)14-29-26(31)23-17-11-12-18(20-13-19(17)20)24(23)27(29)32/h3-12,17-20,23-24H,13-14H2,1-2H3.
What are the key properties of N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 19646512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).