(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C24H33N5O4S — CID 88871047

IUPAC(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCOCCN1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](CCSC)C1=O
InChIInChI=1S/C24H33N5O4S/c1-4-13-33-14-12-26-17-21-28(20(23(26)31)11-15-34-3)22(30)18-27(5-2)29(21)24(32)25-16-19-9-7-6-8-10-19/h1,6-10,20-21H,5,11-18H2,2-3H3,(H,25,32)/t20-,21-/m0/s1
InChIKeyWATHWDNOTRUXSH-SFTDATJTSA-N
MW487.63 g/mol
LogP1.22
Rot. Bonds10

About (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 88871047) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID88871047
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCOCCN1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](CCSC)C1=O
InChIInChI=1S/C24H33N5O4S/c1-4-13-33-14-12-26-17-21-28(20(23(26)31)11-15-34-3)22(30)18-27(5-2)29(21)24(32)25-16-19-9-7-6-8-10-19/h1,6-10,20-21H,5,11-18H2,2-3H3,(H,25,32)/t20-,21-/m0/s1
InChIKeyWATHWDNOTRUXSH-SFTDATJTSA-N
XLogP1.22
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956287
(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-4,7-dioxo-6-phenyl-8-(2-prop-2-ynoxyethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888550
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640952
(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887951
(6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218771
(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889803
(6S,9aS)-N-benzyl-8-(7-iodoheptyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955787
(6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889343
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887933
8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788392
(6S,9aS)-N,6-dibenzyl-8-butyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887919

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 88871047) is (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCOCCN1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](CCSC)C1=O.
What is the InChIKey of (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is WATHWDNOTRUXSH-SFTDATJTSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-4-13-33-14-12-26-17-21-28(20(23(26)31)11-15-34-3)22(30)18-27(5-2)29(21)24(32)25-16-19-9-7-6-8-10-19/h1,6-10,20-21H,5,11-18H2,2-3H3,(H,25,32)/t20-,21-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 1.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 88871047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).