2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione

C17H19N3O3 — CID 23844133

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione
SMILESCOc1ccc(/C=C/C2=NC3C(N2)C(=O)C(C)C(=O)N3C)cc1
InChIInChI=1S/C17H19N3O3/c1-10-15(21)14-16(20(2)17(10)22)19-13(18-14)9-6-11-4-7-12(23-3)8-5-11/h4-10,14,16H,1-3H3,(H,18,19)/b9-6+
InChIKeyPMDZCIHUGXNQEU-RMKNXTFCSA-N
MW313.36 g/mol
LogP1.08
Rot. Bonds3

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione

2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione (PubChem CID 23844133) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione
PubChem CID23844133
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione
SMILESCOc1ccc(/C=C/C2=NC3C(N2)C(=O)C(C)C(=O)N3C)cc1
InChIInChI=1S/C17H19N3O3/c1-10-15(21)14-16(20(2)17(10)22)19-13(18-14)9-6-11-4-7-12(23-3)8-5-11/h4-10,14,16H,1-3H3,(H,18,19)/b9-6+
InChIKeyPMDZCIHUGXNQEU-RMKNXTFCSA-N
XLogP1.08
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.08
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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Related Compounds

1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
CID 59090938
CID 59090938
3-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrrole
CID 67879730
6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 1475382
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 71387303
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione (CID 23844133) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione is COc1ccc(/C=C/C2=NC3C(N2)C(=O)C(C)C(=O)N3C)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione?
The InChIKey is PMDZCIHUGXNQEU-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-15(21)14-16(20(2)17(10)22)19-13(18-14)9-6-11-4-7-12(23-3)8-5-11/h4-10,14,16H,1-3H3,(H,18,19)/b9-6+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione has a molecular weight of 313.36 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine-5,7-dione is sourced from PubChem (CID 23844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).