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

C27H26N2O3 — CID 3719137

IUPACN-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
SMILESCc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O3/c1-15-10-16(2)12-18(11-15)28(25(30)17-6-4-3-5-7-17)14-29-26(31)23-19-8-9-20(22-13-21(19)22)24(23)27(29)32/h3-12,19-24H,13-14H2,1-2H3
InChIKeyRFLOBBOLLYLZCN-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.96
Rot. Bonds4

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

N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (PubChem CID 3719137) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
PubChem CID3719137
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC NameN-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
SMILESCc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O3/c1-15-10-16(2)12-18(11-15)28(25(30)17-6-4-3-5-7-17)14-29-26(31)23-19-8-9-20(22-13-21(19)22)24(23)27(29)32/h3-12,19-24H,13-14H2,1-2H3
InChIKeyRFLOBBOLLYLZCN-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The IUPAC name of 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) is N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is Cc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
The InChIKey is RFLOBBOLLYLZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-15-10-16(2)12-18(11-15)28(25(30)17-6-4-3-5-7-17)14-29-26(31)23-19-8-9-20(22-13-21(19)22)24(23)27(29)32/h3-12,19-24H,13-14H2,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?
N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is sourced from PubChem (CID 3719137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).