6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid

C31H30F3N3O4 — CID 171929797

IUPAC6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(=O)n(CCNCCCCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29N3O2.C2HF3O2/c1-34-24-15-16-25-26(20-24)28(23-13-6-3-7-14-23)27(21-30)32(29(25)33)19-18-31-17-9-8-12-22-10-4-2-5-11-22;3-2(4,5)1(6)7/h2-7,10-11,13-16,20,31H,8-9,12,17-19H2,1H3;(H,6,7)
InChIKeyQLPQDDVDSCBHDG-UHFFFAOYSA-N
MW565.59 g/mol
LogP5.79
Rot. Bonds10

About 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid

6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 171929797) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID171929797
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(=O)n(CCNCCCCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29N3O2.C2HF3O2/c1-34-24-15-16-25-26(20-24)28(23-13-6-3-7-14-23)27(21-30)32(29(25)33)19-18-31-17-9-8-12-22-10-4-2-5-11-22;3-2(4,5)1(6)7/h2-7,10-11,13-16,20,31H,8-9,12,17-19H2,1H3;(H,6,7)
InChIKeyQLPQDDVDSCBHDG-UHFFFAOYSA-N
XLogP5.79
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 171929797) is 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid is COc1ccc2c(=O)n(CCNCCCCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QLPQDDVDSCBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2.C2HF3O2/c1-34-24-15-16-25-26(20-24)28(23-13-6-3-7-14-23)27(21-30)32(29(25)33)19-18-31-17-9-8-12-22-10-4-2-5-11-22;3-2(4,5)1(6)7/h2-7,10-11,13-16,20,31H,8-9,12,17-19H2,1H3;(H,6,7).
What are the key properties of 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 565.59 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).