1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)

C25H29F9N4O7 — CID 118746994

IUPAC1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.3C2HF3O2/c1-22(2)10-11-23-18-7-6-17(12-16(18)5-8-19(23)24)21-14-15-4-3-9-20-13-15;3*3-2(4,5)1(6)7/h3-5,8-9,13,17,21H,6-7,10-12,14H2,1-2H3;3*(H,6,7)
InChIKeyVTKNEEJWNMPMLA-UHFFFAOYSA-N
MW668.51 g/mol
LogP3.35
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118746994) has the molecular formula C25H29F9N4O7 and a molecular weight of 668.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)
PubChem CID118746994
Molecular FormulaC25H29F9N4O7
Molecular Weight668.51 g/mol
Exact Mass668.19
IUPAC Name1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.3C2HF3O2/c1-22(2)10-11-23-18-7-6-17(12-16(18)5-8-19(23)24)21-14-15-4-3-9-20-13-15;3*3-2(4,5)1(6)7/h3-5,8-9,13,17,21H,6-7,10-12,14H2,1-2H3;3*(H,6,7)
InChIKeyVTKNEEJWNMPMLA-UHFFFAOYSA-N
XLogP3.35
TPSA162.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.51
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid) (CID 118746994) is 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid) is CN(C)CCn1c2c(ccc1=O)CC(NCc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is VTKNEEJWNMPMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.3C2HF3O2/c1-22(2)10-11-23-18-7-6-17(12-16(18)5-8-19(23)24)21-14-15-4-3-9-20-13-15;3*3-2(4,5)1(6)7/h3-5,8-9,13,17,21H,6-7,10-12,14H2,1-2H3;3*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 668.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-6-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).