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

C27H25N3O5 — CID 19646450

IUPACN-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H25N3O5/c1-14-8-15(2)10-18(9-14)28(25(31)16-4-3-5-17(11-16)30(34)35)13-29-26(32)23-19-6-7-20(22-12-21(19)22)24(23)27(29)33/h3-11,19-24H,12-13H2,1-2H3
InChIKeyHFANMAAXVCBKED-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.87
Rot. Bonds5

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

N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-nitrobenzamide (PubChem CID 19646450) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 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]-3-nitrobenzamide.

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]-3-nitrobenzamide
PubChem CID19646450
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC NameN-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H25N3O5/c1-14-8-15(2)10-18(9-14)28(25(31)16-4-3-5-17(11-16)30(34)35)13-29-26(32)23-19-6-7-20(22-12-21(19)22)24(23)27(29)33/h3-11,19-24H,12-13H2,1-2H3
InChIKeyHFANMAAXVCBKED-UHFFFAOYSA-N
XLogP3.87
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-3-nitrobenzamide?
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]-3-nitrobenzamide (CID 19646450) is N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-nitrobenzamide.
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]-3-nitrobenzamide?
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]-3-nitrobenzamide is Cc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)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]-3-nitrobenzamide?
The InChIKey is HFANMAAXVCBKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-14-8-15(2)10-18(9-14)28(25(31)16-4-3-5-17(11-16)30(34)35)13-29-26(32)23-19-6-7-20(22-12-21(19)22)24(23)27(29)33/h3-11,19-24H,12-13H2,1-2H3.
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]-3-nitrobenzamide?
N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 471.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3-nitrobenzamide is sourced from PubChem (CID 19646450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).