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

C29H37N5O4 — CID 58889780

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

(6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889780) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58889780
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)N2[C@H]3CN(CC4CCCCC4)C(=O)[C@H](c4ccccc4)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C29H37N5O4/c1-31-20-26(35)33-25(34(31)29(37)30-17-21-13-15-24(38-2)16-14-21)19-32(18-22-9-5-3-6-10-22)28(36)27(33)23-11-7-4-8-12-23/h4,7-8,11-16,22,25,27H,3,5-6,9-10,17-20H2,1-2H3,(H,30,37)/t25-,27-/m0/s1
• InChIKey: LDPSYNCAVKJJGV-BDYUSTAISA-N
• XLogP: 3.39
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889780) is (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is COc1ccc(CNC(=O)N2[C@H]3CN(CC4CCCCC4)C(=O)[C@H](c4ccccc4)N3C(=O)CN2C)cc1.

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

The InChIKey is LDPSYNCAVKJJGV-BDYUSTAISA-N. The full InChI is InChI=1S/C29H37N5O4/c1-31-20-26(35)33-25(34(31)29(37)30-17-21-13-15-24(38-2)16-14-21)19-32(18-22-9-5-3-6-10-22)28(36)27(33)23-11-7-4-8-12-23/h4,7-8,11-16,22,25,27H,3,5-6,9-10,17-20H2,1-2H3,(H,30,37)/t25-,27-/m0/s1.

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

(6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).