2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide

C19H20N2O4 — CID 98457686

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1O)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H20N2O4/c1-20(9-13-4-2-3-5-14(13)22)15(23)10-21-18(24)16-11-6-7-12(8-11)17(16)19(21)25/h2-7,11-12,16-17,22H,8-10H2,1H3/t11-,12-,16-,17-/m0/s1
InChIKeyHZWJIFMNBSLPMK-SYWGBEHUSA-N
MW340.38 g/mol
LogP1.16
Rot. Bonds4

About 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide (PubChem CID 98457686) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
PubChem CID98457686
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1O)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H20N2O4/c1-20(9-13-4-2-3-5-14(13)22)15(23)10-21-18(24)16-11-6-7-12(8-11)17(16)19(21)25/h2-7,11-12,16-17,22H,8-10H2,1H3/t11-,12-,16-,17-/m0/s1
InChIKeyHZWJIFMNBSLPMK-SYWGBEHUSA-N
XLogP1.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 98381937
N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98404984
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
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)acetamide
CID 98139003
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-naphthalen-1-ylacetamide
CID 55614658
N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98232935
N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313
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
2-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 60809822
2-(cyclopropylmethylamino)-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 54873442
2-(2-aminophenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 61115894
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide (CID 98457686) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide is CN(Cc1ccccc1O)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
The InChIKey is HZWJIFMNBSLPMK-SYWGBEHUSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-20(9-13-4-2-3-5-14(13)22)15(23)10-21-18(24)16-11-6-7-12(8-11)17(16)19(21)25/h2-7,11-12,16-17,22H,8-10H2,1H3/t11-,12-,16-,17-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide has a molecular weight of 340.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 98457686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).