(6S,9aS)-N,8-bis[(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

C27H35N5O5 — CID 58887688

About (6S,9aS)-N,8-bis[(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)-N,8-bis[(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 58887688) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (6S,9aS)-N,8-bis[(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)-N,8-bis[(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: 58887688
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: (6S,9aS)-N,8-bis[(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(OC)cc4)C(=O)[C@H](C(C)C)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C27H35N5O5/c1-18(2)25-26(34)30(15-20-8-12-22(37-5)13-9-20)16-23-31(25)24(33)17-29(3)32(23)27(35)28-14-19-6-10-21(36-4)11-7-19/h6-13,18,23,25H,14-17H2,1-5H3,(H,28,35)/t23-,25-/m0/s1
• InChIKey: WTQUYUFZHNPPJX-ZCYQVOJMSA-N
• XLogP: 2.30
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N,8-bis[(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)-N,8-bis[(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 58887688) is (6S,9aS)-N,8-bis[(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)-N,8-bis[(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)-N,8-bis[(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(OC)cc4)C(=O)[C@H](C(C)C)N3C(=O)CN2C)cc1.

What is the InChIKey of (6S,9aS)-N,8-bis[(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 WTQUYUFZHNPPJX-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-18(2)25-26(34)30(15-20-8-12-22(37-5)13-9-20)16-23-31(25)24(33)17-29(3)32(23)27(35)28-14-19-6-10-21(36-4)11-7-19/h6-13,18,23,25H,14-17H2,1-5H3,(H,28,35)/t23-,25-/m0/s1.

What are the key properties of (6S,9aS)-N,8-bis[(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)-N,8-bis[(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 509.61 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N,8-bis[(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 58887688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).