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

C33H37N7O5 — CID 59204614

IUPAC(6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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(Cc3cccc(C(=O)N(C)C)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H37N7O5/c1-4-17-38-22-30(42)39-28(18-23-13-15-26(41)16-14-23)32(44)37(20-25-11-8-12-27(35-25)31(43)36(2)3)21-29(39)40(38)33(45)34-19-24-9-6-5-7-10-24/h4-16,28-29,41H,1,17-22H2,2-3H3,(H,34,45)/t28-,29-/m0/s1
InChIKeyNQSFAJBNYXCGFU-VMPREFPWSA-N
MW611.70 g/mol
LogP2.23
Rot. Bonds9

About (6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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-[[6-(dimethylcarbamoyl)-2-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 59204614) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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-[[6-(dimethylcarbamoyl)-2-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 CID59204614
Molecular FormulaC33H37N7O5
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name(6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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(Cc3cccc(C(=O)N(C)C)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H37N7O5/c1-4-17-38-22-30(42)39-28(18-23-13-15-26(41)16-14-23)32(44)37(20-25-11-8-12-27(35-25)31(43)36(2)3)21-29(39)40(38)33(45)34-19-24-9-6-5-7-10-24/h4-16,28-29,41H,1,17-22H2,2-3H3,(H,34,45)/t28-,29-/m0/s1
InChIKeyNQSFAJBNYXCGFU-VMPREFPWSA-N
XLogP2.23
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 52.23
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-[[6-(dimethylcarbamoyl)-2-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

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Related Compounds

(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
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)-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
(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-[(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-[(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
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956158
(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
ethyl 6-[[(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]pyridine-2-carboxylate
CID 147004204
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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-[[6-(dimethylcarbamoyl)-2-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 59204614) is (6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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-[[6-(dimethylcarbamoyl)-2-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-[[6-(dimethylcarbamoyl)-2-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(Cc3cccc(C(=O)N(C)C)n3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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 NQSFAJBNYXCGFU-VMPREFPWSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-4-17-38-22-30(42)39-28(18-23-13-15-26(41)16-14-23)32(44)37(20-25-11-8-12-27(35-25)31(43)36(2)3)21-29(39)40(38)33(45)34-19-24-9-6-5-7-10-24/h4-16,28-29,41H,1,17-22H2,2-3H3,(H,34,45)/t28-,29-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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-[[6-(dimethylcarbamoyl)-2-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 611.70 g/mol, XLogP of 2.23, 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-[[6-(dimethylcarbamoyl)-2-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 59204614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).