(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane

C28H39N5O3 — CID 143145429

IUPAC(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
SMILESCC.CCC(CC)N1CC2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C26H33N5O3.C2H6/c1-4-21(5-2)29-17-22-30(24(25(29)33)20-14-10-7-11-15-20)23(32)18-28(3)31(22)26(34)27-16-19-12-8-6-9-13-19;1-2/h6-15,21-22,24H,4-5,16-18H2,1-3H3,(H,27,34);1-2H3/t22?,24-;/m0./s1
InChIKeyXGJQNMWTSZKDEF-HOUSFYCTSA-N
MW493.65 g/mol
LogP4.01
Rot. Bonds6

About (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane

(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane (PubChem CID 143145429) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane.

Molecular Properties

Compound Name(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
PubChem CID143145429
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
SMILESCC.CCC(CC)N1CC2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C26H33N5O3.C2H6/c1-4-21(5-2)29-17-22-30(24(25(29)33)20-14-10-7-11-15-20)23(32)18-28(3)31(22)26(34)27-16-19-12-8-6-9-13-19;1-2/h6-15,21-22,24H,4-5,16-18H2,1-3H3,(H,27,34);1-2H3/t22?,24-;/m0./s1
InChIKeyXGJQNMWTSZKDEF-HOUSFYCTSA-N
XLogP4.01
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane with MolForge

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Related Compounds

(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888137
(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640892
(6S)-N,8-bis[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145404
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888739
(6S,9aS)-N-benzyl-2,6-dimethyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71222272
(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
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888561
(6S,9aS)-N-benzyl-6-butan-2-yl-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888185
(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)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889790
(6S,9aS)-N-benzyl-6-butan-2-yl-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888027

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?
The IUPAC name of (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane (CID 143145429) is (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane.
What is the SMILES notation for (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?
The canonical SMILES for (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane is CC.CCC(CC)N1CC2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O.
What is the InChIKey of (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?
The InChIKey is XGJQNMWTSZKDEF-HOUSFYCTSA-N. The full InChI is InChI=1S/C26H33N5O3.C2H6/c1-4-21(5-2)29-17-22-30(24(25(29)33)20-14-10-7-11-15-20)23(32)18-28(3)31(22)26(34)27-16-19-12-8-6-9-13-19;1-2/h6-15,21-22,24H,4-5,16-18H2,1-3H3,(H,27,34);1-2H3/t22?,24-;/m0./s1.
What are the key properties of (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?
(6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane has a molecular weight of 493.65 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane is sourced from PubChem (CID 143145429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).