2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C23H26F3N3O3 — CID 167840997

IUPAC2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCc2cccc3c2CCNC3)c2c(n1)CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.C2HF3O2/c1-14-11-19(18-7-2-3-8-20(18)24-14)21(25)23-13-16-6-4-5-15-12-22-10-9-17(15)16;3-2(4,5)1(6)7/h4-6,11,22H,2-3,7-10,12-13H2,1H3,(H,23,25);(H,6,7)
InChIKeyJISYIHFVFVXGAO-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.48
Rot. Bonds3

About 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid

2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167840997) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167840997
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCc2cccc3c2CCNC3)c2c(n1)CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.C2HF3O2/c1-14-11-19(18-7-2-3-8-20(18)24-14)21(25)23-13-16-6-4-5-15-12-22-10-9-17(15)16;3-2(4,5)1(6)7/h4-6,11,22H,2-3,7-10,12-13H2,1H3,(H,23,25);(H,6,7)
InChIKeyJISYIHFVFVXGAO-UHFFFAOYSA-N
XLogP3.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methyl-1-oxo-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)isoquinoline-4-carboxamide
CID 167917843
N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558148
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
CID 104558852
2-methyl-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
CID 82184060
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 106396533
N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 115104862
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)propan-2-amine
CID 104557343
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
CID 105474158
N-cyclobutyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 115104851
2-oxo-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 167907099
N-[(2-methylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558566
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 167840997) is 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NCc2cccc3c2CCNC3)c2c(n1)CCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JISYIHFVFVXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.C2HF3O2/c1-14-11-19(18-7-2-3-8-20(18)24-14)21(25)23-13-16-6-4-5-15-12-22-10-9-17(15)16;3-2(4,5)1(6)7/h4-6,11,22H,2-3,7-10,12-13H2,1H3,(H,23,25);(H,6,7).
What are the key properties of 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167840997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).