(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

C32H35ClN6O5 — CID 59204747

IUPAC(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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(ON)cc3)C(=O)N(Cc3ccc(OC)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C32H35ClN6O5/c1-3-15-37-21-30(40)38-27(17-22-9-12-25(44-34)13-10-22)31(41)36(19-24-11-14-28(43-2)26(33)16-24)20-29(38)39(37)32(42)35-18-23-7-5-4-6-8-23/h3-14,16,27,29H,1,15,17-21,34H2,2H3,(H,35,42)/t27-,29-/m0/s1
InChIKeyQTTAOTKXBJGNKA-YTMVLYRLSA-N
MW619.12 g/mol
LogP3.34
Rot. Bonds10

About (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

(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 (PubChem CID 59204747) has the molecular formula C32H35ClN6O5 and a molecular weight of 619.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59204747
Molecular FormulaC32H35ClN6O5
Molecular Weight619.12 g/mol
Exact Mass618.24
IUPAC Name(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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(ON)cc3)C(=O)N(Cc3ccc(OC)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C32H35ClN6O5/c1-3-15-37-21-30(40)38-27(17-22-9-12-25(44-34)13-10-22)31(41)36(19-24-11-14-28(43-2)26(33)16-24)20-29(38)39(37)32(42)35-18-23-7-5-4-6-8-23/h3-14,16,27,29H,1,15,17-21,34H2,2H3,(H,35,42)/t27-,29-/m0/s1
InChIKeyQTTAOTKXBJGNKA-YTMVLYRLSA-N
XLogP3.34
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.12
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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)-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
(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
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
(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)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 158592199
(6S,9aS)-N-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87150933
sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate
CID 140570235
(6S,9aS)-N-benzyl-8-[(3-chloro-1H-indol-7-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 59204451
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfonylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204802
N-benzyl-8-[(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 143145140

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(=O)N2[C@@H](Cc3ccc(ON)cc3)C(=O)N(Cc3ccc(OC)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is QTTAOTKXBJGNKA-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H35ClN6O5/c1-3-15-37-21-30(40)38-27(17-22-9-12-25(44-34)13-10-22)31(41)36(19-24-11-14-28(43-2)26(33)16-24)20-29(38)39(37)32(42)35-18-23-7-5-4-6-8-23/h3-14,16,27,29H,1,15,17-21,34H2,2H3,(H,35,42)/t27-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.12 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59204747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).