(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C31H35N5O4 — CID 58888509

About (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888509) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58888509
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)N2[C@H]3CN(CCCc4ccccc4)C(=O)[C@H](c4ccccc4)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C31H35N5O4/c1-33-22-28(37)35-27(36(33)31(39)32-20-24-15-17-26(40-2)18-16-24)21-34(19-9-12-23-10-5-3-6-11-23)30(38)29(35)25-13-7-4-8-14-25/h3-8,10-11,13-18,27,29H,9,12,19-22H2,1-2H3,(H,32,39)/t27-,29-/m0/s1
• InChIKey: XCFNWXVJCKMGRB-YTMVLYRLSA-N
• XLogP: 3.44
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888509) is (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is COc1ccc(CNC(=O)N2[C@H]3CN(CCCc4ccccc4)C(=O)[C@H](c4ccccc4)N3C(=O)CN2C)cc1.

What is the InChIKey of (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is XCFNWXVJCKMGRB-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-33-22-28(37)35-27(36(33)31(39)32-20-24-15-17-26(40-2)18-16-24)21-34(19-9-12-23-10-5-3-6-11-23)30(38)29(35)25-13-7-4-8-14-25/h3-8,10-11,13-18,27,29H,9,12,19-22H2,1-2H3,(H,32,39)/t27-,29-/m0/s1.

What are the key properties of (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).