(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C37H38N6O5S — CID 143793559

IUPAC(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NCc4cccs4)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H38N6O5S/c1-2-17-41-25-34(45)42-32(20-26-13-15-30(44)16-14-26)36(47)40(24-33(42)43(41)37(48)39-21-27-8-4-3-5-9-27)23-28-10-6-11-29(19-28)35(46)38-22-31-12-7-18-49-31/h2-16,18-19,32-33,44H,1,17,20-25H2,(H,38,46)(H,39,48)/t32?,33-/m0/s1
InChIKeyPDXNALMUULNZGB-OBOZPERJSA-N
MW678.82 g/mol
LogP4.12
Rot. Bonds11

About (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143793559) has the molecular formula C37H38N6O5S and a molecular weight of 678.82 g/mol. Its IUPAC name is (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143793559
Molecular FormulaC37H38N6O5S
Molecular Weight678.82 g/mol
Exact Mass678.26
IUPAC Name(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NCc4cccs4)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H38N6O5S/c1-2-17-41-25-34(45)42-32(20-26-13-15-30(44)16-14-26)36(47)40(24-33(42)43(41)37(48)39-21-27-8-4-3-5-9-27)23-28-10-6-11-29(19-28)35(46)38-22-31-12-7-18-49-31/h2-16,18-19,32-33,44H,1,17,20-25H2,(H,38,46)(H,39,48)/t32?,33-/m0/s1
InChIKeyPDXNALMUULNZGB-OBOZPERJSA-N
XLogP4.12
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.82
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

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
3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide
CID 157288827
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89065629
(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)-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
3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-(2-hydroxyethyl)benzamide
CID 160744710
(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
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
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87451195
(6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-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 59567547

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143793559) is (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NCc4cccs4)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is PDXNALMUULNZGB-OBOZPERJSA-N. The full InChI is InChI=1S/C37H38N6O5S/c1-2-17-41-25-34(45)42-32(20-26-13-15-30(44)16-14-26)36(47)40(24-33(42)43(41)37(48)39-21-27-8-4-3-5-9-27)23-28-10-6-11-29(19-28)35(46)38-22-31-12-7-18-49-31/h2-16,18-19,32-33,44H,1,17,20-25H2,(H,38,46)(H,39,48)/t32?,33-/m0/s1.
What are the key properties of (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 678.82 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143793559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).