(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C26H30N8O3 — CID 126496450

IUPAC(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](C)C(=O)N(Cc3ccc4nnn(C)c4c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H30N8O3/c1-4-12-32-17-24(35)33-18(2)25(36)31(15-20-10-11-21-22(13-20)30(3)29-28-21)16-23(33)34(32)26(37)27-14-19-8-6-5-7-9-19/h4-11,13,18,23H,1,12,14-17H2,2-3H3,(H,27,37)/t18-,23-/m0/s1
InChIKeyPQXFIKPRJPSQDI-MBSDFSHPSA-N
MW502.58 g/mol
LogP1.48
Rot. Bonds6

About (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 126496450) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID126496450
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](C)C(=O)N(Cc3ccc4nnn(C)c4c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H30N8O3/c1-4-12-32-17-24(35)33-18(2)25(36)31(15-20-10-11-21-22(13-20)30(3)29-28-21)16-23(33)34(32)26(37)27-14-19-8-6-5-7-9-19/h4-11,13,18,23H,1,12,14-17H2,2-3H3,(H,27,37)/t18-,23-/m0/s1
InChIKeyPQXFIKPRJPSQDI-MBSDFSHPSA-N
XLogP1.48
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-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-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 90305234
(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
(6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89065627
N-benzyl-8-[[3-(hydroxycarbamoyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438426
1-[(5S,8aS)-7-[(1-methylbenzotriazol-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89305584
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate
CID 59204610
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567601
(6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204685
(6S,9aS)-6-[(4-aminooxyphenyl)methyl]-N-benzyl-8-[(3-chloro-4-methoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204747
disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
CID 143145941
(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-benzyl-8-[(1,3-dimethyl-2-oxobenzimidazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567832

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 126496450) is (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-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-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](C)C(=O)N(Cc3ccc4nnn(C)c4c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is PQXFIKPRJPSQDI-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-4-12-32-17-24(35)33-18(2)25(36)31(15-20-10-11-21-22(13-20)30(3)29-28-21)16-23(33)34(32)26(37)27-14-19-8-6-5-7-9-19/h4-11,13,18,23H,1,12,14-17H2,2-3H3,(H,27,37)/t18-,23-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 126496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).