N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide

C24H23NO5 — CID 134936266

IUPACN-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide
SMILESCOc1ccc([C@H]2[C@H]3C(=O)C(NC(=O)c4ccccc4)=C[C@H](C3=O)[C@@H]2C)cc1OC
InChIInChI=1S/C24H23NO5/c1-13-16-12-17(25-24(28)14-7-5-4-6-8-14)23(27)21(22(16)26)20(13)15-9-10-18(29-2)19(11-15)30-3/h4-13,16,20-21H,1-3H3,(H,25,28)/t13-,16-,20-,21+/m0/s1
InChIKeyLEDYTDLEQUZOMR-PWILTOICSA-N
MW405.45 g/mol
LogP3.14
Rot. Bonds5

About N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide

N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide (PubChem CID 134936266) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide
PubChem CID134936266
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC NameN-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide
SMILESCOc1ccc([C@H]2[C@H]3C(=O)C(NC(=O)c4ccccc4)=C[C@H](C3=O)[C@@H]2C)cc1OC
InChIInChI=1S/C24H23NO5/c1-13-16-12-17(25-24(28)14-7-5-4-6-8-14)23(27)21(22(16)26)20(13)15-9-10-18(29-2)19(11-15)30-3/h4-13,16,20-21H,1-3H3,(H,25,28)/t13-,16-,20-,21+/m0/s1
InChIKeyLEDYTDLEQUZOMR-PWILTOICSA-N
XLogP3.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide?
The IUPAC name of N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide (CID 134936266) is N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide.
What is the SMILES notation for N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide?
The canonical SMILES for N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide is COc1ccc([C@H]2[C@H]3C(=O)C(NC(=O)c4ccccc4)=C[C@H](C3=O)[C@@H]2C)cc1OC.
What is the InChIKey of N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide?
The InChIKey is LEDYTDLEQUZOMR-PWILTOICSA-N. The full InChI is InChI=1S/C24H23NO5/c1-13-16-12-17(25-24(28)14-7-5-4-6-8-14)23(27)21(22(16)26)20(13)15-9-10-18(29-2)19(11-15)30-3/h4-13,16,20-21H,1-3H3,(H,25,28)/t13-,16-,20-,21+/m0/s1.
What are the key properties of N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide?
N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide has a molecular weight of 405.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R,7R)-6-(3,4-dimethoxyphenyl)-7-methyl-4,8-dioxo-3-bicyclo[3.2.1]oct-2-enyl]benzamide is sourced from PubChem (CID 134936266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).