(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C24H20N2O5 — CID 21175885

IUPAC(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccccc1
InChIInChI=1S/C24H20N2O5/c27-19(25-17-4-2-1-3-5-17)13-31-24(30)14-8-10-18(11-9-14)26-22(28)20-15-6-7-16(12-15)21(20)23(26)29/h1-11,15-16,20-21H,12-13H2,(H,25,27)/t15-,16-,20-,21+/m0/s1
InChIKeyHFANTFXXJFITMF-SNHGZMDHSA-N
MW416.43 g/mol
LogP2.79
Rot. Bonds5

About (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 21175885) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID21175885
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccccc1
InChIInChI=1S/C24H20N2O5/c27-19(25-17-4-2-1-3-5-17)13-31-24(30)14-8-10-18(11-9-14)26-22(28)20-15-6-7-16(12-15)21(20)23(26)29/h1-11,15-16,20-21H,12-13H2,(H,25,27)/t15-,16-,20-,21+/m0/s1
InChIKeyHFANTFXXJFITMF-SNHGZMDHSA-N
XLogP2.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4271692
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
CID 56795409
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
4-(4-anilinophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17126477
4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 91653718
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
phenacyl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134336

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 21175885) is (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is HFANTFXXJFITMF-SNHGZMDHSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-19(25-17-4-2-1-3-5-17)13-31-24(30)14-8-10-18(11-9-14)26-22(28)20-15-6-7-16(12-15)21(20)23(26)29/h1-11,15-16,20-21H,12-13H2,(H,25,27)/t15-,16-,20-,21+/m0/s1.
What are the key properties of (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 416.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 21175885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).