(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene

C25H35N5O3 — CID 143145875

IUPAC(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene
SMILESC#CCN1CC(=O)N2C(CN(CC(C)C)C(=O)[C@@H]2Cc2ccccc2)N1C(N)=O.C=C(C)C
InChIInChI=1S/C21H27N5O3.C4H8/c1-4-10-24-14-19(27)25-17(11-16-8-6-5-7-9-16)20(28)23(12-15(2)3)13-18(25)26(24)21(22)29;1-4(2)3/h1,5-9,15,17-18H,10-14H2,2-3H3,(H2,22,29);1H2,2-3H3/t17-,18?;/m0./s1
InChIKeyWVJYWOIBTUZLLT-OQICONIUSA-N
MW453.59 g/mol
LogP2.08
Rot. Bonds5

About (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene

(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene (PubChem CID 143145875) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene.

Molecular Properties

Compound Name(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene
PubChem CID143145875
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene
SMILESC#CCN1CC(=O)N2C(CN(CC(C)C)C(=O)[C@@H]2Cc2ccccc2)N1C(N)=O.C=C(C)C
InChIInChI=1S/C21H27N5O3.C4H8/c1-4-10-24-14-19(27)25-17(11-16-8-6-5-7-9-16)20(28)23(12-15(2)3)13-18(25)26(24)21(22)29;1-4(2)3/h1,5-9,15,17-18H,10-14H2,2-3H3,(H2,22,29);1H2,2-3H3/t17-,18?;/m0./s1
InChIKeyWVJYWOIBTUZLLT-OQICONIUSA-N
XLogP2.08
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,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)-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-methylbutyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887951
(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
(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
(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)-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-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)-2-(cyanomethyl)-4,7-dioxo-8-(2-phenylpropyl)-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143144929
CID 89032735
CID 89032735
(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)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene?
The IUPAC name of (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene (CID 143145875) is (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene.
What is the SMILES notation for (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene?
The canonical SMILES for (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene is C#CCN1CC(=O)N2C(CN(CC(C)C)C(=O)[C@@H]2Cc2ccccc2)N1C(N)=O.C=C(C)C.
What is the InChIKey of (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene?
The InChIKey is WVJYWOIBTUZLLT-OQICONIUSA-N. The full InChI is InChI=1S/C21H27N5O3.C4H8/c1-4-10-24-14-19(27)25-17(11-16-8-6-5-7-9-16)20(28)23(12-15(2)3)13-18(25)26(24)21(22)29;1-4(2)3/h1,5-9,15,17-18H,10-14H2,2-3H3,(H2,22,29);1H2,2-3H3/t17-,18?;/m0./s1.
What are the key properties of (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene?
(6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene has a molecular weight of 453.59 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-8-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-methylprop-1-ene is sourced from PubChem (CID 143145875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).