2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide

C31H28N2O4 — CID 43024797

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H28N2O4/c34-27(19-33-30(35)28-23-13-14-24(17-23)29(28)31(33)36)32(25-9-5-2-6-10-25)18-21-11-15-26(16-12-21)37-20-22-7-3-1-4-8-22/h1-16,23-24,28-29H,17-20H2
InChIKeyVSWKHDNOKZUKKV-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.61
Rot. Bonds8

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide (PubChem CID 43024797) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
PubChem CID43024797
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H28N2O4/c34-27(19-33-30(35)28-23-13-14-24(17-23)29(28)31(33)36)32(25-9-5-2-6-10-25)18-21-11-15-26(16-12-21)37-20-22-7-3-1-4-8-22/h1-16,23-24,28-29H,17-20H2
InChIKeyVSWKHDNOKZUKKV-UHFFFAOYSA-N
XLogP4.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.61
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

2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 98367090
N-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98182241
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 51148631
benzyl N-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]carbamate
CID 98147186
phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 124722990
N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-phenylacetamide
CID 98363739
ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
CID 27276579
1,1-dioxo-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090487
2-(2,5-dioxo-3-phenylimidazolidin-1-yl)-N-ethyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 56522106
N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98511802
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenoxyethyl)acetamide
CID 51146551

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide (CID 43024797) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide is O=C1C2C3C=CC(C3)C2C(=O)N1CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
The InChIKey is VSWKHDNOKZUKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c34-27(19-33-30(35)28-23-13-14-24(17-23)29(28)31(33)36)32(25-9-5-2-6-10-25)18-21-11-15-26(16-12-21)37-20-22-7-3-1-4-8-22/h1-16,23-24,28-29H,17-20H2.
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 43024797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).