(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

C29H41N5O3 — CID 143145242

About (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

(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 (PubChem CID 143145242) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 143145242
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: (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
• SMILES: CCCCCCCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](c2ccccc2)C1=O.CNCc1ccccc1
• InChI: InChI=1S/C21H30N4O3.C8H11N/c1-3-4-5-6-10-13-23-14-18-24(16-26)22(2)15-19(27)25(18)20(21(23)28)17-11-8-7-9-12-17;1-9-7-8-5-3-2-4-6-8/h7-9,11-12,16,18,20H,3-6,10,13-15H2,1-2H3;2-6,9H,7H2,1H3/t18?,20-;/m0./s1
• InChIKey: LBSQJUGXIOAOEN-PTTASYIOSA-N
• XLogP: 3.42
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCN1CC2N(C(=O)CN(C)N2C=O)[C@@H](c2ccccc2)C1=O.CNCc1ccccc1.

What is the InChIKey of (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?

The InChIKey is LBSQJUGXIOAOEN-PTTASYIOSA-N. The full InChI is InChI=1S/C21H30N4O3.C8H11N/c1-3-4-5-6-10-13-23-14-18-24(16-26)22(2)15-19(27)25(18)20(21(23)28)17-11-8-7-9-12-17;1-9-7-8-5-3-2-4-6-8/h7-9,11-12,16,18,20H,3-6,10,13-15H2,1-2H3;2-6,9H,7H2,1H3/t18?,20-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 507.68 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 143145242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).