ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid

C21H19F3N2O4 — CID 18468745

IUPACethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc2ccnc(NCc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N2O2.C2HF3O2/c1-2-23-19(22)16-9-8-15-10-11-20-18(17(15)12-16)21-13-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-12H,2,13H2,1H3,(H,20,21);(H,6,7)
InChIKeyDCSFLYGWWGDZKT-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.66
Rot. Bonds5

About ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 18468745) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID18468745
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Nameethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc2ccnc(NCc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N2O2.C2HF3O2/c1-2-23-19(22)16-9-8-15-10-11-20-18(17(15)12-16)21-13-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-12H,2,13H2,1H3,(H,20,21);(H,6,7)
InChIKeyDCSFLYGWWGDZKT-UHFFFAOYSA-N
XLogP4.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid (CID 18468745) is ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc2ccnc(NCc3ccccc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DCSFLYGWWGDZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.C2HF3O2/c1-2-23-19(22)16-9-8-15-10-11-20-18(17(15)12-16)21-13-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-12H,2,13H2,1H3,(H,20,21);(H,6,7).
What are the key properties of ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18468745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).