2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate

C31H30F3N3O4 — CID 68717466

IUPAC2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
SMILESCCC(C[NH2+]CCn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H29N3O2.C2HF3O2/c1-3-21(22-10-6-4-7-11-22)20-31-16-17-32-27(19-30)28(23-12-8-5-9-13-23)26-18-24(34-2)14-15-25(26)29(32)33;3-2(4,5)1(6)7/h4-15,18,21,31H,3,16-17,20H2,1-2H3;(H,6,7)
InChIKeyKBEGAXDKWDRFFY-UHFFFAOYSA-N
MW565.59 g/mol
LogP3.60
Rot. Bonds9

About 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate

2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate (PubChem CID 68717466) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
PubChem CID68717466
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
SMILESCCC(C[NH2+]CCn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H29N3O2.C2HF3O2/c1-3-21(22-10-6-4-7-11-22)20-31-16-17-32-27(19-30)28(23-12-8-5-9-13-23)26-18-24(34-2)14-15-25(26)29(32)33;3-2(4,5)1(6)7/h4-15,18,21,31H,3,16-17,20H2,1-2H3;(H,6,7)
InChIKeyKBEGAXDKWDRFFY-UHFFFAOYSA-N
XLogP3.60
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
CID 67012957
6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 171929797
4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11382160
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 87236324
6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
CID 67014281
2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
CID 67014461
phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
CID 91056481
2-[2-amino-3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 59389238
[4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 173038966
2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024314

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate (CID 68717466) is 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate is CCC(C[NH2+]CCn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is KBEGAXDKWDRFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2.C2HF3O2/c1-3-21(22-10-6-4-7-11-22)20-31-16-17-32-27(19-30)28(23-12-8-5-9-13-23)26-18-24(34-2)14-15-25(26)29(32)33;3-2(4,5)1(6)7/h4-15,18,21,31H,3,16-17,20H2,1-2H3;(H,6,7).
What are the key properties of 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate?
2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 565.59 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68717466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).