(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C26H37N5O3 — CID 58889269

IUPAC(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CCCC)C(=O)N(C(CC)CC)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H37N5O3/c1-5-9-15-22-25(33)29(21(7-3)8-4)18-23-30(22)24(32)19-28(16-6-2)31(23)26(34)27-17-20-13-11-10-12-14-20/h2,10-14,21-23H,5,7-9,15-19H2,1,3-4H3,(H,27,34)/t22-,23-/m0/s1
InChIKeyMPMZWTLYIDRTJW-GOTSBHOMSA-N
MW467.61 g/mol
LogP2.81
Rot. Bonds9

About (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889269) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58889269
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CCCC)C(=O)N(C(CC)CC)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H37N5O3/c1-5-9-15-22-25(33)29(21(7-3)8-4)18-23-30(22)24(32)19-28(16-6-2)31(23)26(34)27-17-20-13-11-10-12-14-20/h2,10-14,21-23H,5,7-9,15-19H2,1,3-4H3,(H,27,34)/t22-,23-/m0/s1
InChIKeyMPMZWTLYIDRTJW-GOTSBHOMSA-N
XLogP2.81
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-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-butyl-8-cyclopentyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889234
3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[(1R)-1-phenylethyl]-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889071
(6S,9aS)-N-benzyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887951
(6S,9aS)-N,6-dibenzyl-8-butyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887919
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889931
(6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889636
(6S,9aS)-N-benzyl-8-(7-iodoheptyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955787
(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-[1-(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 58889954
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889072
(6S,9aS)-N,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 147440113

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889269) is (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-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-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](CCCC)C(=O)N(C(CC)CC)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is MPMZWTLYIDRTJW-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-5-9-15-22-25(33)29(21(7-3)8-4)18-23-30(22)24(32)19-28(16-6-2)31(23)26(34)27-17-20-13-11-10-12-14-20/h2,10-14,21-23H,5,7-9,15-19H2,1,3-4H3,(H,27,34)/t22-,23-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.81, 9 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-butyl-4,7-dioxo-8-pentan-3-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).