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

C24H37N5O3 — CID 70640819

IUPAC(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(CC(C)C)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C24H37N5O3/c1-6-18(5)22-23(31)26(14-17(3)4)15-20-28(22)21(30)16-27(7-2)29(20)24(32)25-13-19-11-9-8-10-12-19/h8-12,17-18,20,22H,6-7,13-16H2,1-5H3,(H,25,32)/t18?,20-,22-/m0/s1
InChIKeyUHYOZOCGDILPQN-KAOUJKNGSA-N
MW443.59 g/mol
LogP2.52
Rot. Bonds7

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

(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640819) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70640819
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(CC(C)C)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C24H37N5O3/c1-6-18(5)22-23(31)26(14-17(3)4)15-20-28(22)21(30)16-27(7-2)29(20)24(32)25-13-19-11-9-8-10-12-19/h8-12,17-18,20,22H,6-7,13-16H2,1-5H3,(H,25,32)/t18?,20-,22-/m0/s1
InChIKeyUHYOZOCGDILPQN-KAOUJKNGSA-N
XLogP2.52
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-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-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218707
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640950
(6S,9aS)-N-benzyl-6-butan-2-yl-8-heptyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889585
(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,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
N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87151229
(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
(6S,9aS)-N-benzyl-6-butan-2-yl-8-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640869
(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,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640945
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887732
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640819) is (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-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-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCC(C)[C@H]1C(=O)N(CC(C)C)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is UHYOZOCGDILPQN-KAOUJKNGSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-6-18(5)22-23(31)26(14-17(3)4)15-20-28(22)21(30)16-27(7-2)29(20)24(32)25-13-19-11-9-8-10-12-19/h8-12,17-18,20,22H,6-7,13-16H2,1-5H3,(H,25,32)/t18?,20-,22-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).