(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

C28H40N5O3P — CID 142956319

IUPAC(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
SMILESCC(C)CCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](Cc2ccccc2)C1=O.CNCc1ccc(P)cc1
InChIInChI=1S/C20H28N4O3.C8H12NP/c1-15(2)9-10-22-12-18-23(14-25)21(3)13-19(26)24(18)17(20(22)27)11-16-7-5-4-6-8-16;1-9-6-7-2-4-8(10)5-3-7/h4-8,14-15,17-18H,9-13H2,1-3H3;2-5,9H,6,10H2,1H3/t17-,18?;/m0./s1
InChIKeyTXSFWYJATQRWLA-OQICONIUSA-N
MW525.63 g/mol
LogP1.87
Rot. Bonds8

About (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

(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 (PubChem CID 142956319) has the molecular formula C28H40N5O3P and a molecular weight of 525.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142956319
Molecular FormulaC28H40N5O3P
Molecular Weight525.63 g/mol
Exact Mass525.29
IUPAC Name(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
SMILESCC(C)CCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](Cc2ccccc2)C1=O.CNCc1ccc(P)cc1
InChIInChI=1S/C20H28N4O3.C8H12NP/c1-15(2)9-10-22-12-18-23(14-25)21(3)13-19(26)24(18)17(20(22)27)11-16-7-5-4-6-8-16;1-9-6-7-2-4-8(10)5-3-7/h4-8,14-15,17-18H,9-13H2,1-3H3;2-5,9H,6,10H2,1H3/t17-,18?;/m0./s1
InChIKeyTXSFWYJATQRWLA-OQICONIUSA-N
XLogP1.87
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(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-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 142956179
(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
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)-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
(6S,9aS)-6-benzyl-8-(3,3-diphenylpropyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888446
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-8-hexyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889290
(6S,9aS)-6-benzyl-8-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887962
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](Cc2ccccc2)C1=O.CNCc1ccc(P)cc1.
What is the InChIKey of (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?
The InChIKey is TXSFWYJATQRWLA-OQICONIUSA-N. The full InChI is InChI=1S/C20H28N4O3.C8H12NP/c1-15(2)9-10-22-12-18-23(14-25)21(3)13-19(26)24(18)17(20(22)27)11-16-7-5-4-6-8-16;1-9-6-7-2-4-8(10)5-3-7/h4-8,14-15,17-18H,9-13H2,1-3H3;2-5,9H,6,10H2,1H3/t17-,18?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 525.63 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142956319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).