(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

C15H18N2O4 — CID 52905656

IUPAC(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
SMILESCOc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC
InChIInChI=1S/C15H18N2O4/c1-15-7-9(12(13(18)16-15)14(19)17-15)8-4-5-10(20-2)11(6-8)21-3/h4-6,9,12H,7H2,1-3H3,(H,16,18)(H,17,19)/t9-,12?,15?/m0/s1
InChIKeyVZVHELVYZOFGHC-AAYUTKSQSA-N
MW290.32 g/mol
LogP0.77
Rot. Bonds3

About (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione

(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione (PubChem CID 52905656) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione.

Molecular Properties

Compound Name(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
PubChem CID52905656
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
SMILESCOc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC
InChIInChI=1S/C15H18N2O4/c1-15-7-9(12(13(18)16-15)14(19)17-15)8-4-5-10(20-2)11(6-8)21-3/h4-6,9,12H,7H2,1-3H3,(H,16,18)(H,17,19)/t9-,12?,15?/m0/s1
InChIKeyVZVHELVYZOFGHC-AAYUTKSQSA-N
XLogP0.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52903131
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
4-(3,4-dimethoxyphenyl)-3-propylpiperidine-2,6-dione
CID 79310062
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
2-(3,4-dimethoxyphenyl)-4,6-dioxocyclohexane-1-carboxylic acid
CID 150863388
(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
CID 129407376
2-(3,4-dimethoxyphenyl)cyclopropane-1-carbaldehyde
CID 22347501
[4-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 82621037
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The IUPAC name of (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione (CID 52905656) is (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione.
What is the SMILES notation for (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The canonical SMILES for (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione is COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC.
What is the InChIKey of (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
The InChIKey is VZVHELVYZOFGHC-AAYUTKSQSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15-7-9(12(13(18)16-15)14(19)17-15)8-4-5-10(20-2)11(6-8)21-3/h4-6,9,12H,7H2,1-3H3,(H,16,18)(H,17,19)/t9-,12?,15?/m0/s1.
What are the key properties of (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione?
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione has a molecular weight of 290.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione is sourced from PubChem (CID 52905656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).