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

C31H43N5O5 — CID 66788327

IUPAC(6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCc2ccc(OC)c(OC)c2)C[C@H]2N1C(=O)CN(CCC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C31H43N5O5/c1-5-7-13-25-30(38)33(18-16-23-14-15-26(40-3)27(19-23)41-4)21-28-35(25)29(37)22-34(17-6-2)36(28)31(39)32-20-24-11-9-8-10-12-24/h8-12,14-15,19,25,28H,5-7,13,16-18,20-22H2,1-4H3,(H,32,39)/t25-,28-/m0/s1
InChIKeyRTBIPXBTESWQCW-LSYYVWMOSA-N
MW565.72 g/mol
LogP3.65
Rot. Bonds12

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

(6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 66788327) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID66788327
Molecular FormulaC31H43N5O5
Molecular Weight565.72 g/mol
Exact Mass565.33
IUPAC Name(6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCc2ccc(OC)c(OC)c2)C[C@H]2N1C(=O)CN(CCC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C31H43N5O5/c1-5-7-13-25-30(38)33(18-16-23-14-15-26(40-3)27(19-23)41-4)21-28-35(25)29(37)22-34(17-6-2)36(28)31(39)32-20-24-11-9-8-10-12-24/h8-12,14-15,19,25,28H,5-7,13,16-18,20-22H2,1-4H3,(H,32,39)/t25-,28-/m0/s1
InChIKeyRTBIPXBTESWQCW-LSYYVWMOSA-N
XLogP3.65
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788149
(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)-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-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640925
(6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218924
(6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640870
(6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956181
(6S)-6-butyl-N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145710
(6S,9aS)-N-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87150933
(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,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-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 66788327) is (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[C@H]1C(=O)N(CCc2ccc(OC)c(OC)c2)C[C@H]2N1C(=O)CN(CCC)N2C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is RTBIPXBTESWQCW-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-5-7-13-25-30(38)33(18-16-23-14-15-26(40-3)27(19-23)41-4)21-28-35(25)29(37)22-34(17-6-2)36(28)31(39)32-20-24-11-9-8-10-12-24/h8-12,14-15,19,25,28H,5-7,13,16-18,20-22H2,1-4H3,(H,32,39)/t25-,28-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-butyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 66788327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).