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

C23H35N5O5S — CID 66788590

IUPACN-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCOCCCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccc(OC)cc2)C(CCSC)C1=O
InChIInChI=1S/C23H35N5O5S/c1-25-16-21(29)27-19(10-13-34-4)22(30)26(11-5-12-32-2)15-20(27)28(25)23(31)24-14-17-6-8-18(33-3)9-7-17/h6-9,19-20H,5,10-16H2,1-4H3,(H,24,31)
InChIKeyUWFPNQYLLWSGSH-UHFFFAOYSA-N
MW493.63 g/mol
LogP1.22
Rot. Bonds10

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

N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 66788590) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID66788590
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC NameN-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCOCCCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccc(OC)cc2)C(CCSC)C1=O
InChIInChI=1S/C23H35N5O5S/c1-25-16-21(29)27-19(10-13-34-4)22(30)26(11-5-12-32-2)15-20(27)28(25)23(31)24-14-17-6-8-18(33-3)9-7-17/h6-9,19-20H,5,10-16H2,1-4H3,(H,24,31)
InChIKeyUWFPNQYLLWSGSH-UHFFFAOYSA-N
XLogP1.22
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-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
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2,6-dimethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955869
(6S,9aS)-8-hexyl-N-[(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 58887979
(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
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
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905
(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145394
(6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143144842
(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
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 66788590) is N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-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 N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is COCCCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccc(OC)cc2)C(CCSC)C1=O.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is UWFPNQYLLWSGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-25-16-21(29)27-19(10-13-34-4)22(30)26(11-5-12-32-2)15-20(27)28(25)23(31)24-14-17-6-8-18(33-3)9-7-17/h6-9,19-20H,5,10-16H2,1-4H3,(H,24,31).
What are the key properties of N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-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 493.63 g/mol, XLogP of 1.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-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 66788590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).