[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate

C25H24F3N3O4 — CID 67012957

IUPAC[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)C(Cn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N3O4/c1-4-30(5-2)21(35-24(33)25(26,27)28)15-31-20(14-29)22(16-9-7-6-8-10-16)19-13-17(34-3)11-12-18(19)23(31)32/h6-13,21H,4-5,15H2,1-3H3
InChIKeyTVUBCNRTEHEZRJ-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.32
Rot. Bonds8

About [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate

[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate (PubChem CID 67012957) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
PubChem CID67012957
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)C(Cn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N3O4/c1-4-30(5-2)21(35-24(33)25(26,27)28)15-31-20(14-29)22(16-9-7-6-8-10-16)19-13-17(34-3)11-12-18(19)23(31)32/h6-13,21H,4-5,15H2,1-3H3
InChIKeyTVUBCNRTEHEZRJ-UHFFFAOYSA-N
XLogP4.32
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
CID 68717466
2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024314
6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 171929797
2-[2-amino-3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 59389238
6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
CID 67014281
2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 87236324
4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 68718313
2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 68717879
4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11382160
2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
CID 67014461

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate (CID 67012957) is [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate is CCN(CC)C(Cn1c(C#N)c(-c2ccccc2)c2cc(OC)ccc2c1=O)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is TVUBCNRTEHEZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-4-30(5-2)21(35-24(33)25(26,27)28)15-31-20(14-29)22(16-9-7-6-8-10-16)19-13-17(34-3)11-12-18(19)23(31)32/h6-13,21H,4-5,15H2,1-3H3.
What are the key properties of [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?
[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 487.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67012957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).