N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane

C27H37N5O4S — CID 143145307

IUPACN-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane
SMILESCCSC.COc1ccc(CNC(=O)N2C3CN(CCc4ccccc4)C(=O)CN3C(=O)CN2C)cc1
InChIInChI=1S/C24H29N5O4.C3H8S/c1-26-16-23(31)28-17-22(30)27(13-12-18-6-4-3-5-7-18)15-21(28)29(26)24(32)25-14-19-8-10-20(33-2)11-9-19;1-3-4-2/h3-11,21H,12-17H2,1-2H3,(H,25,32);3H2,1-2H3
InChIKeyAINWWWGZRMAAFK-UHFFFAOYSA-N
MW527.69 g/mol
LogP2.68
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane

N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane (PubChem CID 143145307) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane
PubChem CID143145307
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane
SMILESCCSC.COc1ccc(CNC(=O)N2C3CN(CCc4ccccc4)C(=O)CN3C(=O)CN2C)cc1
InChIInChI=1S/C24H29N5O4.C3H8S/c1-26-16-23(31)28-17-22(30)27(13-12-18-6-4-3-5-7-18)15-21(28)29(26)24(32)25-14-19-8-10-20(33-2)11-9-19;1-3-4-2/h3-11,21H,12-17H2,1-2H3,(H,25,32);3H2,1-2H3
InChIKeyAINWWWGZRMAAFK-UHFFFAOYSA-N
XLogP2.68
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888509
N-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145140
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
(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
(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145439
(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-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888255
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)-6-butan-2-yl-N,8-bis[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887837
2-[(6S,9aS)-8-butyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889257
(6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889780
(6S,9aS)-6-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888100

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane (CID 143145307) is N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane is CCSC.COc1ccc(CNC(=O)N2C3CN(CCc4ccccc4)C(=O)CN3C(=O)CN2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane?
The InChIKey is AINWWWGZRMAAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4.C3H8S/c1-26-16-23(31)28-17-22(30)27(13-12-18-6-4-3-5-7-18)15-21(28)29(26)24(32)25-14-19-8-10-20(33-2)11-9-19;1-3-4-2/h3-11,21H,12-17H2,1-2H3,(H,25,32);3H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane?
N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane has a molecular weight of 527.69 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane is sourced from PubChem (CID 143145307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).