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

C26H31Cl2N5O4 — CID 58888966

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

(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888966) has the molecular formula C26H31Cl2N5O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58888966
• Molecular Formula: C26H31Cl2N5O4
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.18
• IUPAC Name: (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)N2[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)C(=O)[C@H](C(C)C)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C26H31Cl2N5O4/c1-16(2)24-25(35)31(13-18-7-10-20(27)21(28)11-18)14-22-32(24)23(34)15-30(3)33(22)26(36)29-12-17-5-8-19(37-4)9-6-17/h5-11,16,22,24H,12-15H2,1-4H3,(H,29,36)/t22-,24-/m0/s1
• InChIKey: XROWBDWRPHASJK-UPVQGACJSA-N
• XLogP: 3.60
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888966) is (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is COc1ccc(CNC(=O)N2[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)C(=O)[C@H](C(C)C)N3C(=O)CN2C)cc1.

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

The InChIKey is XROWBDWRPHASJK-UPVQGACJSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4/c1-16(2)24-25(35)31(13-18-7-10-20(27)21(28)11-18)14-22-32(24)23(34)15-30(3)33(22)26(36)29-12-17-5-8-19(37-4)9-6-17/h5-11,16,22,24H,12-15H2,1-4H3,(H,29,36)/t22-,24-/m0/s1.

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

(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 548.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).