2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid

C25H26F3N3O4 — CID 171924831

IUPAC2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c(=O)n(CCNC(C)(C)C)c(C#N)c(-c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O2.C2HF3O2/c1-23(2,3)25-13-14-26-18(15-24)20(16-9-6-5-7-10-16)21-17(22(26)27)11-8-12-19(21)28-4;3-2(4,5)1(6)7/h5-12,25H,13-14H2,1-4H3;(H,6,7)
InChIKeyFDIDRURGKLWESE-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.57
Rot. Bonds5

About 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid

2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 171924831) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID171924831
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c(=O)n(CCNC(C)(C)C)c(C#N)c(-c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O2.C2HF3O2/c1-23(2,3)25-13-14-26-18(15-24)20(16-9-6-5-7-10-16)21-17(22(26)27)11-8-12-19(21)28-4;3-2(4,5)1(6)7/h5-12,25H,13-14H2,1-4H3;(H,6,7)
InChIKeyFDIDRURGKLWESE-UHFFFAOYSA-N
XLogP4.57
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-{[2-({[(4-fluorophenyl)methyl]carbamoyl}methyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}propanoate
CID 3399068
3-[(2-Methoxy-benzylamino)-methyl]-2-methyl-4-phenyl-2H-isoquinolin-1-one
CID 10317867
3-{4-[(Dimethylamino)methyl]phenyl}-5-Methoxyisoquinolin-1(2h)-One
CID 91810427
N-cyclohexyl-2-(5-methoxy-1-oxoisoquinolin-2(1H)-yl)acetamide
CID 2149366
Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149416
Ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
Methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149567
Methyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149568
4-(3-cyano-7-methoxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
CID 118725978
2-(5-methoxy-1-oxoisoquinolin-2-yl)-N-(2-phenylethyl)acetamide
CID 2149371
2'-(3-Methoxy-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431347
(3-Methoxy-phenyl)-[4-(2-trifluoromethyl-benzyl)-piperazin-1-yl]-methanone
CID 650666

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 171924831) is 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid is COc1cccc2c(=O)n(CCNC(C)(C)C)c(C#N)c(-c3ccccc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FDIDRURGKLWESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C2HF3O2/c1-23(2,3)25-13-14-26-18(15-24)20(16-9-6-5-7-10-16)21-17(22(26)27)11-8-12-19(21)28-4;3-2(4,5)1(6)7/h5-12,25H,13-14H2,1-4H3;(H,6,7).
What are the key properties of 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid?
2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 489.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethyl]-5-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171924831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).