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

C25H27N5O3 — CID 147440113

IUPAC(6S,9aS)-N,8-dibenzyl-6-methyl-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](C)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H27N5O3/c1-3-14-28-18-23(31)29-19(2)24(32)27(16-21-12-8-5-9-13-21)17-22(29)30(28)25(33)26-15-20-10-6-4-7-11-20/h1,4-13,19,22H,14-18H2,2H3,(H,26,33)/t19-,22-/m0/s1
InChIKeyDWBFNCHLMUPZAC-UGKGYDQZSA-N
MW445.52 g/mol
LogP1.65
Rot. Bonds5

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

(6S,9aS)-N,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 147440113) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (6S,9aS)-N,8-dibenzyl-6-methyl-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,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID147440113
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(6S,9aS)-N,8-dibenzyl-6-methyl-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](C)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H27N5O3/c1-3-14-28-18-23(31)29-19(2)24(32)27(16-21-12-8-5-9-13-21)17-22(29)30(28)25(33)26-15-20-10-6-4-7-11-20/h1,4-13,19,22H,14-18H2,2H3,(H,26,33)/t19-,22-/m0/s1
InChIKeyDWBFNCHLMUPZAC-UGKGYDQZSA-N
XLogP1.65
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N,8-dibenzyl-6-methyl-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,9aS)-N-benzyl-6-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 152880396
(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-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889497
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889153
(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
(9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145987
CID 89032735
CID 89032735
(6S,9aS)-N-benzyl-8-[(3-bromophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888340
(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-benzyl-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887948
(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-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889893

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N,8-dibenzyl-6-methyl-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,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 147440113) is (6S,9aS)-N,8-dibenzyl-6-methyl-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,8-dibenzyl-6-methyl-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,8-dibenzyl-6-methyl-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](C)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is DWBFNCHLMUPZAC-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-14-28-18-23(31)29-19(2)24(32)27(16-21-12-8-5-9-13-21)17-22(29)30(28)25(33)26-15-20-10-6-4-7-11-20/h1,4-13,19,22H,14-18H2,2H3,(H,26,33)/t19-,22-/m0/s1.
What are the key properties of (6S,9aS)-N,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N,8-dibenzyl-6-methyl-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 445.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N,8-dibenzyl-6-methyl-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 147440113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).