(6S,9aS)-N-benzyl-6-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

C26H29N5O3 — CID 163646454

IUPAC(6S,9aS)-N-benzyl-6-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
SMILESC#CCN1CC(=O)N2[C@@H](C)C(=O)N(CCc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H29N5O3/c1-3-15-29-19-24(32)30-20(2)25(33)28(16-14-21-10-6-4-7-11-21)18-23(30)31(29)26(34)27-17-22-12-8-5-9-13-22/h1,4-13,20,23H,14-19H2,2H3,(H,27,34)/t20-,23-/m0/s1
InChIKeyIIPYBFITDVOTDO-REWPJTCUSA-N
MW459.55 g/mol
LogP1.69
Rot. Bonds6

About (6S,9aS)-N-benzyl-6-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

(6S,9aS)-N-benzyl-6-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 (PubChem CID 163646454) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-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.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-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
PubChem CID163646454
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(6S,9aS)-N-benzyl-6-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
SMILESC#CCN1CC(=O)N2[C@@H](C)C(=O)N(CCc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H29N5O3/c1-3-15-29-19-24(32)30-20(2)25(33)28(16-14-21-10-6-4-7-11-21)18-23(30)31(29)26(34)27-17-22-12-8-5-9-13-22/h1,4-13,20,23H,14-19H2,2H3,(H,27,34)/t20-,23-/m0/s1
InChIKeyIIPYBFITDVOTDO-REWPJTCUSA-N
XLogP1.69
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-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?
The IUPAC name of (6S,9aS)-N-benzyl-6-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 163646454) is (6S,9aS)-N-benzyl-6-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.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-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?
The canonical SMILES for (6S,9aS)-N-benzyl-6-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 is C#CCN1CC(=O)N2[C@@H](C)C(=O)N(CCc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-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?
The InChIKey is IIPYBFITDVOTDO-REWPJTCUSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-15-29-19-24(32)30-20(2)25(33)28(16-14-21-10-6-4-7-11-21)18-23(30)31(29)26(34)27-17-22-12-8-5-9-13-22/h1,4-13,20,23H,14-19H2,2H3,(H,27,34)/t20-,23-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-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?
(6S,9aS)-N-benzyl-6-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 has a molecular weight of 459.55 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-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 is sourced from PubChem (CID 163646454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).