(6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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

C37H35N7O4 — CID 59204678

IUPAC(6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccnc3-c3cccc(C#N)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H35N7O4/c1-2-18-42-25-34(46)43-32(20-26-13-15-31(45)16-14-26)36(47)41(24-33(43)44(42)37(48)40-22-27-8-4-3-5-9-27)23-30-12-7-17-39-35(30)29-11-6-10-28(19-29)21-38/h2-17,19,32-33,45H,1,18,20,22-25H2,(H,40,48)/t32-,33-/m0/s1
InChIKeySDCNKYRVDDTWNE-LQJZCPKCSA-N
MW641.73 g/mol
LogP4.06
Rot. Bonds9

About (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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

(6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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 (PubChem CID 59204678) has the molecular formula C37H35N7O4 and a molecular weight of 641.73 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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
PubChem CID59204678
Molecular FormulaC37H35N7O4
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Name(6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccnc3-c3cccc(C#N)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H35N7O4/c1-2-18-42-25-34(46)43-32(20-26-13-15-31(45)16-14-26)36(47)41(24-33(43)44(42)37(48)40-22-27-8-4-3-5-9-27)23-30-12-7-17-39-35(30)29-11-6-10-28(19-29)21-38/h2-17,19,32-33,45H,1,18,20,22-25H2,(H,40,48)/t32-,33-/m0/s1
InChIKeySDCNKYRVDDTWNE-LQJZCPKCSA-N
XLogP4.06
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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 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

(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-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;methane
CID 159906025
(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]-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
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 25263806
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887859
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145776
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438582
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59471530
(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
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-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)-8-[[1-(benzenesulfonyl)-3-phenylindol-7-yl]methyl]-N-benzyl-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 59204708

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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?
The IUPAC name of (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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 59204678) is (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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?
The canonical SMILES for (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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 is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccnc3-c3cccc(C#N)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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?
The InChIKey is SDCNKYRVDDTWNE-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H35N7O4/c1-2-18-42-25-34(46)43-32(20-26-13-15-31(45)16-14-26)36(47)41(24-33(43)44(42)37(48)40-22-27-8-4-3-5-9-27)23-30-12-7-17-39-35(30)29-11-6-10-28(19-29)21-38/h2-17,19,32-33,45H,1,18,20,22-25H2,(H,40,48)/t32-,33-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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?
(6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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 has a molecular weight of 641.73 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-[[2-(3-cyanophenyl)-3-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 is sourced from PubChem (CID 59204678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).