(6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C36H40N6O5 — CID 142956229

About (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 142956229) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 142956229
• Molecular Formula: C36H40N6O5
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.31
• IUPAC Name: (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(CC3C=C3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc(N2CCOCC2)c1
• InChI: InChI=1S/C36H40N6O5/c43-31-13-11-26(12-14-31)20-32-35(45)39(22-29-7-4-8-30(19-29)38-15-17-47-18-16-38)24-33-41(32)34(44)25-40(23-28-9-10-28)42(33)36(46)37-21-27-5-2-1-3-6-27/h1-14,19,28,32-33,43H,15-18,20-25H2,(H,37,46)/t32-,33-/m0/s1
• InChIKey: QUWONGZOQNQTCL-LQJZCPKCSA-N
• XLogP: 2.97
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 142956229) is (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(CC3C=C3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc(N2CCOCC2)c1.

What is the InChIKey of (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is QUWONGZOQNQTCL-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H40N6O5/c43-31-13-11-26(12-14-31)20-32-35(45)39(22-29-7-4-8-30(19-29)38-15-17-47-18-16-38)24-33-41(32)34(44)25-40(23-28-9-10-28)42(33)36(46)37-21-27-5-2-1-3-6-27/h1-14,19,28,32-33,43H,15-18,20-25H2,(H,37,46)/t32-,33-/m0/s1.

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

(6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 636.75 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 142956229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).