6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile

C19H22N4O2 — CID 110449326

IUPAC6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
SMILESCOc1cc(C)c2c(c1C(C)C)C(C#N)N(Cc1nccn1C)C2=O
InChIInChI=1S/C19H22N4O2/c1-11(2)16-14(25-5)8-12(3)17-18(16)13(9-20)23(19(17)24)10-15-21-6-7-22(15)4/h6-8,11,13H,10H2,1-5H3
InChIKeyITHDHLFTKLOARP-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.08
Rot. Bonds4

About 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile

6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile (PubChem CID 110449326) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
PubChem CID110449326
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
SMILESCOc1cc(C)c2c(c1C(C)C)C(C#N)N(Cc1nccn1C)C2=O
InChIInChI=1S/C19H22N4O2/c1-11(2)16-14(25-5)8-12(3)17-18(16)13(9-20)23(19(17)24)10-15-21-6-7-22(15)4/h6-8,11,13H,10H2,1-5H3
InChIKeyITHDHLFTKLOARP-UHFFFAOYSA-N
XLogP3.08
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449298
2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449328
2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449144
7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448623
1-(3-methoxy-4-methylphenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 115580367
1-(4-fluoro-3-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784488
1-[4,5-dimethoxy-2-[(1-methylimidazol-2-yl)methyl]phenyl]-N-methylmethanamine
CID 79738334
2,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonamide
CID 114528545
2-[2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528471
1-(4-methoxy-3-methylphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529108
(1S)-1-[3-methoxy-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 104934275
3-[(1-methylimidazol-2-yl)methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 166202423

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile (CID 110449326) is 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile is COc1cc(C)c2c(c1C(C)C)C(C#N)N(Cc1nccn1C)C2=O.
What is the InChIKey of 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The InChIKey is ITHDHLFTKLOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-11(2)16-14(25-5)8-12(3)17-18(16)13(9-20)23(19(17)24)10-15-21-6-7-22(15)4/h6-8,11,13H,10H2,1-5H3.
What are the key properties of 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile has a molecular weight of 338.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).