3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile

C21H16N4O — CID 91664328

IUPAC3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile
SMILESCc1nccn1Cc1ccc(-c2cc3c(C#N)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N4O/c1-14-23-9-10-25(14)13-15-5-7-16(8-6-15)20-11-19-17(12-22)3-2-4-18(19)21(26)24-20/h2-11H,13H2,1H3,(H,24,26)
InChIKeyMNOVTNVDGLGHKE-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.62
Rot. Bonds3

About 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile

3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile (PubChem CID 91664328) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile
PubChem CID91664328
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile
SMILESCc1nccn1Cc1ccc(-c2cc3c(C#N)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N4O/c1-14-23-9-10-25(14)13-15-5-7-16(8-6-15)20-11-19-17(12-22)3-2-4-18(19)21(26)24-20/h2-11H,13H2,1H3,(H,24,26)
InChIKeyMNOVTNVDGLGHKE-UHFFFAOYSA-N
XLogP3.62
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile?
The IUPAC name of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile (CID 91664328) is 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile.
What is the SMILES notation for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile?
The canonical SMILES for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile is Cc1nccn1Cc1ccc(-c2cc3c(C#N)cccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile?
The InChIKey is MNOVTNVDGLGHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-14-23-9-10-25(14)13-15-5-7-16(8-6-15)20-11-19-17(12-22)3-2-4-18(19)21(26)24-20/h2-11H,13H2,1H3,(H,24,26).
What are the key properties of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile?
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-oxo-2H-isoquinoline-5-carbonitrile is sourced from PubChem (CID 91664328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).