(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

C27H33N5O5S — CID 70640952

IUPAC(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
SMILESCCN1CC(=O)N2[C@@H](CCSC)C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C27H33N5O5S/c1-3-30-17-25(33)31-21(11-12-38-2)26(34)29(15-20-9-10-22-23(13-20)37-18-36-22)16-24(31)32(30)27(35)28-14-19-7-5-4-6-8-19/h4-10,13,21,24H,3,11-12,14-18H2,1-2H3,(H,28,35)/t21-,24-/m0/s1
InChIKeyMIDFDJYJLOWLMM-URXFXBBRSA-N
MW539.66 g/mol
LogP2.50
Rot. Bonds8

About (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

(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 (PubChem CID 70640952) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70640952
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name(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
SMILESCCN1CC(=O)N2[C@@H](CCSC)C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C27H33N5O5S/c1-3-30-17-25(33)31-21(11-12-38-2)26(34)29(15-20-9-10-22-23(13-20)37-18-36-22)16-24(31)32(30)27(35)28-14-19-7-5-4-6-8-19/h4-10,13,21,24H,3,11-12,14-18H2,1-2H3,(H,28,35)/t21-,24-/m0/s1
InChIKeyMIDFDJYJLOWLMM-URXFXBBRSA-N
XLogP2.50
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butyl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218854
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640950
CID 88871118
CID 88871118
(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-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887732
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888689
(9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142955736
(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145903
N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 68976259
(6S,9aS)-N-benzyl-6-butyl-2-ethyl-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640954
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889931
(6S)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC(=O)N2[C@@H](CCSC)C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is MIDFDJYJLOWLMM-URXFXBBRSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-3-30-17-25(33)31-21(11-12-38-2)26(34)29(15-20-9-10-22-23(13-20)37-18-36-22)16-24(31)32(30)27(35)28-14-19-7-5-4-6-8-19/h4-10,13,21,24H,3,11-12,14-18H2,1-2H3,(H,28,35)/t21-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.66 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70640952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).