N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 118744560

IUPACN-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CC(NC(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-22(2)9-10-23-16-5-4-14(11-13(16)3-6-17(23)24)21-18(25)15-12-19-7-8-20-15;3-2(4,5)1(6)7/h3,6-8,12,14H,4-5,9-11H2,1-2H3,(H,21,25);(H,6,7)
InChIKeyDGDOMTJYMPKDOT-UHFFFAOYSA-N
MW455.44 g/mol
LogP1.12
Rot. Bonds5

About N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744560) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744560
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC NameN-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CC(NC(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-22(2)9-10-23-16-5-4-14(11-13(16)3-6-17(23)24)21-18(25)15-12-19-7-8-20-15;3-2(4,5)1(6)7/h3,6-8,12,14H,4-5,9-11H2,1-2H3,(H,21,25);(H,6,7)
InChIKeyDGDOMTJYMPKDOT-UHFFFAOYSA-N
XLogP1.12
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118744560) is N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCn1c2c(ccc1=O)CC(NC(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DGDOMTJYMPKDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-22(2)9-10-23-16-5-4-14(11-13(16)3-6-17(23)24)21-18(25)15-12-19-7-8-20-15;3-2(4,5)1(6)7/h3,6-8,12,14H,4-5,9-11H2,1-2H3,(H,21,25);(H,6,7).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).