(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde

C16H28N4O3 — CID 143146032

IUPAC(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
SMILESCCC[C@H]1C(=O)N(CCC(C)C)CC2N1C(=O)CN(C)N2C=O
InChIInChI=1S/C16H28N4O3/c1-5-6-13-16(23)18(8-7-12(2)3)9-14-19(11-21)17(4)10-15(22)20(13)14/h11-14H,5-10H2,1-4H3/t13-,14?/m0/s1
InChIKeyWICPLVHGSADWRS-LSLKUGRBSA-N
MW324.43 g/mol
LogP0.52
Rot. Bonds6

About (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde

(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde (PubChem CID 143146032) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde.

Molecular Properties

Compound Name(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
PubChem CID143146032
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
SMILESCCC[C@H]1C(=O)N(CCC(C)C)CC2N1C(=O)CN(C)N2C=O
InChIInChI=1S/C16H28N4O3/c1-5-6-13-16(23)18(8-7-12(2)3)9-14-19(11-21)17(4)10-15(22)20(13)14/h11-14H,5-10H2,1-4H3/t13-,14?/m0/s1
InChIKeyWICPLVHGSADWRS-LSLKUGRBSA-N
XLogP0.52
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-benzyl-2-methyl-8-(3-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-(4-phosphanylphenyl)methanamine
CID 142956319
(6S)-8-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 142955984
1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 142955734
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889749
(6S)-8-benzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142955776
(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)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 142956730
(6S)-8-heptyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 143145242
(6S)-6-cyclohepta-2,4,6-trien-1-yl-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 143146047
(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
prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956056
(6S,9aS)-N-benzyl-8-butyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889747

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The IUPAC name of (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde (CID 143146032) is (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde.
What is the SMILES notation for (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The canonical SMILES for (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde is CCC[C@H]1C(=O)N(CCC(C)C)CC2N1C(=O)CN(C)N2C=O.
What is the InChIKey of (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The InChIKey is WICPLVHGSADWRS-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-6-13-16(23)18(8-7-12(2)3)9-14-19(11-21)17(4)10-15(22)20(13)14/h11-14H,5-10H2,1-4H3/t13-,14?/m0/s1.
What are the key properties of (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde has a molecular weight of 324.43 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde is sourced from PubChem (CID 143146032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).