(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C32H32N6O4 — CID 58477647

About (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58477647) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58477647
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc4cccnc34)C[C@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H32N6O4/c1-35-21-29(40)37-27(17-22-12-14-26(39)15-13-22)31(41)36(19-25-10-5-9-24-11-6-16-33-30(24)25)20-28(37)38(35)32(42)34-18-23-7-3-2-4-8-23/h2-16,27-28,39H,17-21H2,1H3,(H,34,42)/t27?,28-/m1/s1
• InChIKey: KLKCSFVYPUUFOO-PLYLYKGUSA-N
• XLogP: 3.12
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58477647) is (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc4cccnc34)C[C@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is KLKCSFVYPUUFOO-PLYLYKGUSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-35-21-29(40)37-27(17-22-12-14-26(39)15-13-22)31(41)36(19-25-10-5-9-24-11-6-16-33-30(24)25)20-28(37)38(35)32(42)34-18-23-7-3-2-4-8-23/h2-16,27-28,39H,17-21H2,1H3,(H,34,42)/t27?,28-/m1/s1.

What are the key properties of (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 564.65 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58477647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).