(6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane

C23H42N6O3 — CID 142956459

IUPAC(6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane
SMILESCCC.CCCCCCCN1CC2N(C(=O)CN(CC#N)N2C(N)=O)[C@@H](CCCC)C1=O
InChIInChI=1S/C20H34N6O3.C3H8/c1-3-5-7-8-9-12-23-14-17-25(16(19(23)28)10-6-4-2)18(27)15-24(13-11-21)26(17)20(22)29;1-3-2/h16-17H,3-10,12-15H2,1-2H3,(H2,22,29);3H2,1-2H3/t16-,17?;/m0./s1
InChIKeyOUXMWEOGNWZHHQ-KHTASDDNSA-N
MW450.63 g/mol
LogP3.06
Rot. Bonds10

About (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane

(6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane (PubChem CID 142956459) has the molecular formula C23H42N6O3 and a molecular weight of 450.63 g/mol. Its IUPAC name is (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane.

Molecular Properties

Compound Name(6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane
PubChem CID142956459
Molecular FormulaC23H42N6O3
Molecular Weight450.63 g/mol
Exact Mass450.33
IUPAC Name(6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane
SMILESCCC.CCCCCCCN1CC2N(C(=O)CN(CC#N)N2C(N)=O)[C@@H](CCCC)C1=O
InChIInChI=1S/C20H34N6O3.C3H8/c1-3-5-7-8-9-12-23-14-17-25(16(19(23)28)10-6-4-2)18(27)15-24(13-11-21)26(17)20(22)29;1-3-2/h16-17H,3-10,12-15H2,1-2H3,(H2,22,29);3H2,1-2H3/t16-,17?;/m0./s1
InChIKeyOUXMWEOGNWZHHQ-KHTASDDNSA-N
XLogP3.06
TPSA113.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(6S,9aS)-N-benzyl-8-(7-iodoheptyl)-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955787
(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)-8-hexyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887979
(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-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-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
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58889912
(6S,9aS)-N-benzyl-6-butyl-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889931
(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 143145096
(6S)-6-butyl-N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145710

Frequently Asked Questions

What is the IUPAC name of (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane?
The IUPAC name of (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane (CID 142956459) is (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane.
What is the SMILES notation for (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane?
The canonical SMILES for (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane is CCC.CCCCCCCN1CC2N(C(=O)CN(CC#N)N2C(N)=O)[C@@H](CCCC)C1=O.
What is the InChIKey of (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane?
The InChIKey is OUXMWEOGNWZHHQ-KHTASDDNSA-N. The full InChI is InChI=1S/C20H34N6O3.C3H8/c1-3-5-7-8-9-12-23-14-17-25(16(19(23)28)10-6-4-2)18(27)15-24(13-11-21)26(17)20(22)29;1-3-2/h16-17H,3-10,12-15H2,1-2H3,(H2,22,29);3H2,1-2H3/t16-,17?;/m0./s1.
What are the key properties of (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane?
(6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane has a molecular weight of 450.63 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butyl-2-(cyanomethyl)-8-heptyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;propane is sourced from PubChem (CID 142956459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).