(9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane

C59H70N10O11 — CID 142955736

About (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane

(9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane (PubChem CID 142955736) has the molecular formula C59H70N10O11 and a molecular weight of 1095.27 g/mol. Its IUPAC name is (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane.

Molecular Properties

• Compound Name: (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
• PubChem CID: 142955736
• Molecular Formula: C59H70N10O11
• Molecular Weight: 1095.27 g/mol
• Exact Mass: 1094.52
• IUPAC Name: (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
• SMILES: CC.CC(C)C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.CN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H31N5O6.C27H33N5O5.C2H6/c1-32-18-28(37)34-24(13-20-7-10-23(36)11-8-20)29(38)33(16-22-9-12-25-26(14-22)41-19-40-25)17-27(34)35(32)30(39)31-15-21-5-3-2-4-6-21;1-18(2)11-21-26(34)30(14-20-9-10-22-23(12-20)37-17-36-22)15-24-31(21)25(33)16-29(3)32(24)27(35)28-13-19-7-5-4-6-8-19;1-2/h2-12,14,24,27,36H,13,15-19H2,1H3,(H,31,39);4-10,12,18,21,24H,11,13-17H2,1-3H3,(H,28,35);1-2H3/t24?,27-;21-,24?;/m00./s1
• InChIKey: ATPSQEBPOMZQSE-CYWAUEBBSA-N
• XLogP: 5.73
• TPSA: 209.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.27
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?

The IUPAC name of (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane (CID 142955736) is (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane.

What is the SMILES notation for (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?

The canonical SMILES for (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane is CC.CC(C)C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.CN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?

The InChIKey is ATPSQEBPOMZQSE-CYWAUEBBSA-N. The full InChI is InChI=1S/C30H31N5O6.C27H33N5O5.C2H6/c1-32-18-28(37)34-24(13-20-7-10-23(36)11-8-20)29(38)33(16-22-9-12-25-26(14-22)41-19-40-25)17-27(34)35(32)30(39)31-15-21-5-3-2-4-6-21;1-18(2)11-21-26(34)30(14-20-9-10-22-23(12-20)37-17-36-22)15-24-31(21)25(33)16-29(3)32(24)27(35)28-13-19-7-5-4-6-8-19;1-2/h2-12,14,24,27,36H,13,15-19H2,1H3,(H,31,39);4-10,12,18,21,24H,11,13-17H2,1-3H3,(H,28,35);1-2H3/t24?,27-;21-,24?;/m00./s1.

What are the key properties of (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane?

(9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane has a molecular weight of 1095.27 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane is sourced from PubChem (CID 142955736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).