(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

C31H33N5O6 — CID 58888689

IUPAC(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
SMILESCOc1ccc(CNC(=O)N2[C@H]3CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1
InChIInChI=1S/C31H33N5O6/c1-33-19-29(37)35-25(14-21-6-4-3-5-7-21)30(38)34(17-23-10-13-26-27(15-23)42-20-41-26)18-28(35)36(33)31(39)32-16-22-8-11-24(40-2)12-9-22/h3-13,15,25,28H,14,16-20H2,1-2H3,(H,32,39)/t25-,28-/m0/s1
InChIKeyVQFFYAVYRPIGDE-LSYYVWMOSA-N
MW571.63 g/mol
LogP2.60
Rot. Bonds7

About (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

(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 (PubChem CID 58888689) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58888689
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name(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
SMILESCOc1ccc(CNC(=O)N2[C@H]3CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1
InChIInChI=1S/C31H33N5O6/c1-33-19-29(37)35-25(14-21-6-4-3-5-7-21)30(38)34(17-23-10-13-26-27(15-23)42-20-41-26)18-28(35)36(33)31(39)32-16-22-8-11-24(40-2)12-9-22/h3-13,15,25,28H,14,16-20H2,1-2H3,(H,32,39)/t25-,28-/m0/s1
InChIKeyVQFFYAVYRPIGDE-LSYYVWMOSA-N
XLogP2.60
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,9aS)-6-benzyl-8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889073
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889714
(6S)-N,6-dibenzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956777
(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
(6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 162580093
(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)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888255
(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888812
(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
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888559
2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888637

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CNC(=O)N2[C@H]3CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1.
What is the InChIKey of (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?
The InChIKey is VQFFYAVYRPIGDE-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-33-19-29(37)35-25(14-21-6-4-3-5-7-21)30(38)34(17-23-10-13-26-27(15-23)42-20-41-26)18-28(35)36(33)31(39)32-16-22-8-11-24(40-2)12-9-22/h3-13,15,25,28H,14,16-20H2,1-2H3,(H,32,39)/t25-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 571.63 g/mol, XLogP of 2.60, 7 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)-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 is sourced from PubChem (CID 58888689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).