(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

C28H32N6O4 — CID 159176306

IUPAC(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
SMILESCN1CC(=O)N2C(CN(Cc3nccn3C)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1
InChIInChI=1S/C28H32N6O4/c1-30-15-14-29-24(30)17-32-18-25-33(23(28(32)38)16-21-8-11-22(35)12-9-21)27(37)19-31(2)34(25)26(36)13-10-20-6-4-3-5-7-20/h3-9,11-12,14-15,23,25,35H,10,13,16-19H2,1-2H3/t23-,25?/m0/s1
InChIKeyKMIBCAGXBDEFKD-LFQPHHBNSA-N
MW516.60 g/mol
LogP1.56
Rot. Bonds7

About (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

(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 (PubChem CID 159176306) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159176306
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name(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
SMILESCN1CC(=O)N2C(CN(Cc3nccn3C)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1
InChIInChI=1S/C28H32N6O4/c1-30-15-14-29-24(30)17-32-18-25-33(23(28(32)38)16-21-8-11-22(35)12-9-21)27(37)19-31(2)34(25)26(36)13-10-20-6-4-3-5-7-20/h3-9,11-12,14-15,23,25,35H,10,13,16-19H2,1-2H3/t23-,25?/m0/s1
InChIKeyKMIBCAGXBDEFKD-LFQPHHBNSA-N
XLogP1.56
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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,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)-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)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 160698430
(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58477647
(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)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 147855768
(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)-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
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylbenzotriazol-4-yl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889423
3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid
CID 159971657
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC(=O)N2C(CN(Cc3nccn3C)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is KMIBCAGXBDEFKD-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-30-15-14-29-24(30)17-32-18-25-33(23(28(32)38)16-21-8-11-22(35)12-9-21)27(37)19-31(2)34(25)26(36)13-10-20-6-4-3-5-7-20/h3-9,11-12,14-15,23,25,35H,10,13,16-19H2,1-2H3/t23-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.60 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159176306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).