2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H25N3O5 — CID 5107308

IUPAC2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H25N3O5/c1-15-6-10-19(11-7-15)28-21(30)14-34-24-18(4-3-5-20(24)33-2)13-27-29-25(31)22-16-8-9-17(12-16)23(22)26(29)32/h3-11,13,16-17,22-23H,12,14H2,1-2H3,(H,28,30)
InChIKeySIQUWNOCWTZXIG-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 5107308) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID5107308
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H25N3O5/c1-15-6-10-19(11-7-15)28-21(30)14-34-24-18(4-3-5-20(24)33-2)13-27-29-25(31)22-16-8-9-17(12-16)23(22)26(29)32/h3-11,13,16-17,22-23H,12,14H2,1-2H3,(H,28,30)
InChIKeySIQUWNOCWTZXIG-UHFFFAOYSA-N
XLogP3.16
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
CID 126412654
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5164265
N-(4-chlorophenyl)-2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126411557
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126409951
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3918389
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126413512
2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126414502
(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412829
2-[2,6-dichloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126411408
2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126411968
2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126405728

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 5107308) is 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SIQUWNOCWTZXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-15-6-10-19(11-7-15)28-21(30)14-34-24-18(4-3-5-20(24)33-2)13-27-29-25(31)22-16-8-9-17(12-16)23(22)26(29)32/h3-11,13,16-17,22-23H,12,14H2,1-2H3,(H,28,30).
What are the key properties of 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 459.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5107308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).