2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C27H27N3O5 — CID 126407749

IUPAC2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C27H27N3O5/c1-3-34-22-12-17(8-11-21(22)35-15-23(31)29-20-7-5-4-6-16(20)2)14-28-30-26(32)24-18-9-10-19(13-18)25(24)27(30)33/h4-12,14,18-19,24-25H,3,13,15H2,1-2H3,(H,29,31)/t18-,19-,24-,25+/m0/s1
InChIKeyHKJXREZGFSTORD-QXVOXHNYSA-N
MW473.53 g/mol
LogP3.55
Rot. Bonds8

About 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126407749) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126407749
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C27H27N3O5/c1-3-34-22-12-17(8-11-21(22)35-15-23(31)29-20-7-5-4-6-16(20)2)14-28-30-26(32)24-18-9-10-19(13-18)25(24)27(30)33/h4-12,14,18-19,24-25H,3,13,15H2,1-2H3,(H,29,31)/t18-,19-,24-,25+/m0/s1
InChIKeyHKJXREZGFSTORD-QXVOXHNYSA-N
XLogP3.55
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.55
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-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126408429
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate
CID 126409244
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
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409267
4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5216947
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 5127721
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126410503
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
CID 3600505
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126407749) is 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is HKJXREZGFSTORD-QXVOXHNYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-3-34-22-12-17(8-11-21(22)35-15-23(31)29-20-7-5-4-6-16(20)2)14-28-30-26(32)24-18-9-10-19(13-18)25(24)27(30)33/h4-12,14,18-19,24-25H,3,13,15H2,1-2H3,(H,29,31)/t18-,19-,24-,25+/m0/s1.
What are the key properties of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 473.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126407749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).