(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C34H37N5O5 — CID 58887933

IUPAC(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-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(CCOCc3ccc(C)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C34H37N5O5/c1-3-17-37-23-32(41)38-30(20-26-13-15-29(40)16-14-26)33(42)36(18-19-44-24-28-11-9-25(2)10-12-28)22-31(38)39(37)34(43)35-21-27-7-5-4-6-8-27/h1,4-16,30-31,40H,17-24H2,2H3,(H,35,43)/t30-,31-/m0/s1
InChIKeyCVEOBKWMYIJPQO-CONSDPRKSA-N
MW595.70 g/mol
LogP2.90
Rot. Bonds10

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58887933) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58887933
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-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(CCOCc3ccc(C)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C34H37N5O5/c1-3-17-37-23-32(41)38-30(20-26-13-15-29(40)16-14-26)33(42)36(18-19-44-24-28-11-9-25(2)10-12-28)22-31(38)39(37)34(43)35-21-27-7-5-4-6-8-27/h1,4-16,30-31,40H,17-24H2,2H3,(H,35,43)/t30-,31-/m0/s1
InChIKeyCVEOBKWMYIJPQO-CONSDPRKSA-N
XLogP2.90
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-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 59204533
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(2-phenylethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889582
(6S)-N,6-dibenzyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956162
(6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888271
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889850
(6S,9aS)-N-benzyl-8-[(4-chlorophenyl)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 89229234
(6S,9aS)-N,6-dibenzyl-8-butyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887919
(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
(6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889636
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)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 58889684
(6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889343

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887933) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-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-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-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(CCOCc3ccc(C)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is CVEOBKWMYIJPQO-CONSDPRKSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-3-17-37-23-32(41)38-30(20-26-13-15-29(40)16-14-26)33(42)36(18-19-44-24-28-11-9-25(2)10-12-28)22-31(38)39(37)34(43)35-21-27-7-5-4-6-8-27/h1,4-16,30-31,40H,17-24H2,2H3,(H,35,43)/t30-,31-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58887933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).