(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C36H41F3N6O4 — CID 142956158

IUPAC(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2C(CN(Cc3cc(N(C)C(C)C)cc(C(F)(F)F)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
InChIInChI=1S/C36H41F3N6O4/c1-5-15-43-23-33(47)44-31(18-25-11-13-30(46)14-12-25)34(48)42(22-32(44)45(43)35(49)40-20-26-9-7-6-8-10-26)21-27-16-28(36(37,38)39)19-29(17-27)41(4)24(2)3/h5-14,16-17,19,24,31-32,46H,1,15,18,20-23H2,2-4H3,(H,40,49)/t31-,32?/m0/s1
InChIKeyCDKDGAXGNIDYOD-CYZZXXEPSA-N
MW678.76 g/mol
LogP4.99
Rot. Bonds10

About (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 142956158) has the molecular formula C36H41F3N6O4 and a molecular weight of 678.76 g/mol. Its IUPAC name is (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID142956158
Molecular FormulaC36H41F3N6O4
Molecular Weight678.76 g/mol
Exact Mass678.31
IUPAC Name(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2C(CN(Cc3cc(N(C)C(C)C)cc(C(F)(F)F)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
InChIInChI=1S/C36H41F3N6O4/c1-5-15-43-23-33(47)44-31(18-25-11-13-30(46)14-12-25)34(48)42(22-32(44)45(43)35(49)40-20-26-9-7-6-8-10-26)21-27-16-28(36(37,38)39)19-29(17-27)41(4)24(2)3/h5-14,16-17,19,24,31-32,46H,1,15,18,20-23H2,2-4H3,(H,40,49)/t31-,32?/m0/s1
InChIKeyCDKDGAXGNIDYOD-CYZZXXEPSA-N
XLogP4.99
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.76
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204685
(6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204614
(6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89065627
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567601
N-benzyl-8-[[3-(hydroxycarbamoyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438426
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfonylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204802
(6S,9aS)-N-benzyl-8-[(1,3-dimethyl-2-oxobenzimidazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567832
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 72530690
(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 159906025
(6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 126496537
disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
CID 143145941
(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143793559

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 142956158) is (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2C(CN(Cc3cc(N(C)C(C)C)cc(C(F)(F)F)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is CDKDGAXGNIDYOD-CYZZXXEPSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-5-15-43-23-33(47)44-31(18-25-11-13-30(46)14-12-25)34(48)42(22-32(44)45(43)35(49)40-20-26-9-7-6-8-10-26)21-27-16-28(36(37,38)39)19-29(17-27)41(4)24(2)3/h5-14,16-17,19,24,31-32,46H,1,15,18,20-23H2,2-4H3,(H,40,49)/t31-,32?/m0/s1.
What are the key properties of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 678.76 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 142956158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).