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

C28H31N5O3S — CID 66787739

IUPACN-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCSCCC1C(=O)N(c2ccc3ccccc3c2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-30-19-26(34)32-24(14-15-37-2)27(35)31(23-13-12-21-10-6-7-11-22(21)16-23)18-25(32)33(30)28(36)29-17-20-8-4-3-5-9-20/h3-13,16,24-25H,14-15,17-19H2,1-2H3,(H,29,36)
InChIKeyAPLVYWZRRHUDNI-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.54
Rot. Bonds6

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

N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 66787739) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID66787739
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCSCCC1C(=O)N(c2ccc3ccccc3c2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-30-19-26(34)32-24(14-15-37-2)27(35)31(23-13-12-21-10-6-7-11-22(21)16-23)18-25(32)33(30)28(36)29-17-20-8-4-3-5-9-20/h3-13,16,24-25H,14-15,17-19H2,1-2H3,(H,29,36)
InChIKeyAPLVYWZRRHUDNI-UHFFFAOYSA-N
XLogP3.54
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-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)-N-benzyl-8-cyclopentyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11561657
CID 88871118
CID 88871118
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)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955931
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
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889803
(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
(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide
CID 143145582
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 66787739) is N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CSCCC1C(=O)N(c2ccc3ccccc3c2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is APLVYWZRRHUDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-30-19-26(34)32-24(14-15-37-2)27(35)31(23-13-12-21-10-6-7-11-22(21)16-23)18-25(32)33(30)28(36)29-17-20-8-4-3-5-9-20/h3-13,16,24-25H,14-15,17-19H2,1-2H3,(H,29,36).
What are the key properties of N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 66787739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).