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

C27H35N5O4 — CID 70640925

IUPAC(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCCN1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C27H35N5O4/c1-3-5-15-29-18-24-31(23(26(29)35)16-20-11-13-22(33)14-12-20)25(34)19-30(4-2)32(24)27(36)28-17-21-9-7-6-8-10-21/h6-14,23-24,33H,3-5,15-19H2,1-2H3,(H,28,36)/t23-,24-/m0/s1
InChIKeyZUGIOWUQUQXDDE-ZEQRLZLVSA-N
MW493.61 g/mol
LogP2.56
Rot. Bonds8

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

(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640925) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70640925
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCCN1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C27H35N5O4/c1-3-5-15-29-18-24-31(23(26(29)35)16-20-11-13-22(33)14-12-20)25(34)19-30(4-2)32(24)27(36)28-17-21-9-7-6-8-10-21/h6-14,23-24,33H,3-5,15-19H2,1-2H3,(H,28,36)/t23-,24-/m0/s1
InChIKeyZUGIOWUQUQXDDE-ZEQRLZLVSA-N
XLogP2.56
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-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-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-8-hexyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889290
(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)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956181
(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)-6-benzyl-8-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887962
(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,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218924
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-6-butyl-2-ethyl-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640954
(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
(6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788149

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640925) is (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-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-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCCN1C[C@H]2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is ZUGIOWUQUQXDDE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-3-5-15-29-18-24-31(23(26(29)35)16-20-11-13-22(33)14-12-20)25(34)19-30(4-2)32(24)27(36)28-17-21-9-7-6-8-10-21/h6-14,23-24,33H,3-5,15-19H2,1-2H3,(H,28,36)/t23-,24-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).