(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine

C25H35N5O3S2 — CID 142956730

IUPAC(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
SMILESCNCc1ccccc1.CSCC[C@H]1C(=O)N(CCc2cccs2)CC2N1C(=O)CN(C)N2C=O
InChIInChI=1S/C17H24N4O3S2.C8H11N/c1-18-11-16(23)21-14(6-9-25-2)17(24)19(10-15(21)20(18)12-22)7-5-13-4-3-8-26-13;1-9-7-8-5-3-2-4-6-8/h3-4,8,12,14-15H,5-7,9-11H2,1-2H3;2-6,9H,7H2,1H3/t14-,15?;/m0./s1
InChIKeyDVKMDTFBMXMOOC-QDVCFFRGSA-N
MW517.72 g/mol
LogP2.13
Rot. Bonds9

About (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine

(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine (PubChem CID 142956730) has the molecular formula C25H35N5O3S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
PubChem CID142956730
Molecular FormulaC25H35N5O3S2
Molecular Weight517.72 g/mol
Exact Mass517.22
IUPAC Name(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
SMILESCNCc1ccccc1.CSCC[C@H]1C(=O)N(CCc2cccs2)CC2N1C(=O)CN(C)N2C=O
InChIInChI=1S/C17H24N4O3S2.C8H11N/c1-18-11-16(23)21-14(6-9-25-2)17(24)19(10-15(21)20(18)12-22)7-5-13-4-3-8-26-13;1-9-7-8-5-3-2-4-6-8/h3-4,8,12,14-15H,5-7,9-11H2,1-2H3;2-6,9H,7H2,1H3/t14-,15?;/m0./s1
InChIKeyDVKMDTFBMXMOOC-QDVCFFRGSA-N
XLogP2.13
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine with MolForge

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Related Compounds

(6S)-8-benzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142955776
(6S)-6-benzyl-2-methyl-8-(3-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-(4-phosphanylphenyl)methanamine
CID 142956319
(6S)-8-heptyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 143145242
(6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145957
1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 142955734
3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 71218797
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889609
CID 88871118
CID 88871118
(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 143146032
(6S,9aS)-N-benzyl-8-[2-(4-fluorophenyl)ethyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888390
(6S,9aS)-N-benzyl-8-cyclopentyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11561657
(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145394

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
The IUPAC name of (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine (CID 142956730) is (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine.
What is the SMILES notation for (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
The canonical SMILES for (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine is CNCc1ccccc1.CSCC[C@H]1C(=O)N(CCc2cccs2)CC2N1C(=O)CN(C)N2C=O.
What is the InChIKey of (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
The InChIKey is DVKMDTFBMXMOOC-QDVCFFRGSA-N. The full InChI is InChI=1S/C17H24N4O3S2.C8H11N/c1-18-11-16(23)21-14(6-9-25-2)17(24)19(10-15(21)20(18)12-22)7-5-13-4-3-8-26-13;1-9-7-8-5-3-2-4-6-8/h3-4,8,12,14-15H,5-7,9-11H2,1-2H3;2-6,9H,7H2,1H3/t14-,15?;/m0./s1.
What are the key properties of (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine has a molecular weight of 517.72 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 142956730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).