(6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C36H37F3N6O4 — CID 153040690

IUPAC(6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCN(C)c1nc2ccccc2cc1CN1CC2N(C(=O)CN(C)N2C(=O)CCc2ccccc2C(F)(F)F)[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C36H37F3N6O4/c1-41(2)34-26(19-25-9-5-7-11-29(25)40-34)20-43-21-31-44(30(35(43)49)18-23-12-15-27(46)16-13-23)33(48)22-42(3)45(31)32(47)17-14-24-8-4-6-10-28(24)36(37,38)39/h4-13,15-16,19,30-31,46H,14,17-18,20-22H2,1-3H3/t30-,31?/m0/s1
InChIKeyVFPYSUJVNPQCLE-FSRLHOSWSA-N
MW674.72 g/mol
LogP4.46
Rot. Bonds8

About (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 153040690) has the molecular formula C36H37F3N6O4 and a molecular weight of 674.72 g/mol. Its IUPAC name is (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID153040690
Molecular FormulaC36H37F3N6O4
Molecular Weight674.72 g/mol
Exact Mass674.28
IUPAC Name(6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCN(C)c1nc2ccccc2cc1CN1CC2N(C(=O)CN(C)N2C(=O)CCc2ccccc2C(F)(F)F)[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C36H37F3N6O4/c1-41(2)34-26(19-25-9-5-7-11-29(25)40-34)20-43-21-31-44(30(35(43)49)18-23-12-15-27(46)16-13-23)33(48)22-42(3)45(31)32(47)17-14-24-8-4-6-10-28(24)36(37,38)39/h4-13,15-16,19,30-31,46H,14,17-18,20-22H2,1-3H3/t30-,31?/m0/s1
InChIKeyVFPYSUJVNPQCLE-FSRLHOSWSA-N
XLogP4.46
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione 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

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-8-[[2-(trifluoromethoxy)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477633
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477617
(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477623
(6S,9aR)-N-benzyl-8-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11614126
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159176306
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1-[(3S)-3-phenylbutanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159233110
(6S,9aS)-N-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887699
(6S)-N-benzyl-8-[[2-(dimethylamino)-4-fluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71095830
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888165
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888145
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888407
(6S,9aS)-N-benzyl-8-[(4-fluoronaphthalen-1-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889500

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 153040690) is (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CN(C)c1nc2ccccc2cc1CN1CC2N(C(=O)CN(C)N2C(=O)CCc2ccccc2C(F)(F)F)[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is VFPYSUJVNPQCLE-FSRLHOSWSA-N. The full InChI is InChI=1S/C36H37F3N6O4/c1-41(2)34-26(19-25-9-5-7-11-29(25)40-34)20-43-21-31-44(30(35(43)49)18-23-12-15-27(46)16-13-23)33(48)22-42(3)45(31)32(47)17-14-24-8-4-6-10-28(24)36(37,38)39/h4-13,15-16,19,30-31,46H,14,17-18,20-22H2,1-3H3/t30-,31?/m0/s1.
What are the key properties of (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 674.72 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[[2-(dimethylamino)quinolin-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-[3-[2-(trifluoromethyl)phenyl]propanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 153040690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).