6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile

C20H16N2O2 — CID 11174525

IUPAC6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
SMILESC=CCn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O
InChIInChI=1S/C20H16N2O2/c1-3-11-22-18(13-21)19(14-7-5-4-6-8-14)17-12-15(24-2)9-10-16(17)20(22)23/h3-10,12H,1,11H2,2H3
InChIKeyBPMHGODDQZCZSH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.73
Rot. Bonds4

About 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile

6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile (PubChem CID 11174525) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
PubChem CID11174525
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
SMILESC=CCn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O
InChIInChI=1S/C20H16N2O2/c1-3-11-22-18(13-21)19(14-7-5-4-6-8-14)17-12-15(24-2)9-10-16(17)20(22)23/h3-10,12H,1,11H2,2H3
InChIKeyBPMHGODDQZCZSH-UHFFFAOYSA-N
XLogP3.73
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile (CID 11174525) is 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile is C=CCn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O.
What is the InChIKey of 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile?
The InChIKey is BPMHGODDQZCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-3-11-22-18(13-21)19(14-7-5-4-6-8-14)17-12-15(24-2)9-10-16(17)20(22)23/h3-10,12H,1,11H2,2H3.
What are the key properties of 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile?
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile is sourced from PubChem (CID 11174525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).