(6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C40H40N6O4S — CID 59567547

About (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59567547) has the molecular formula C40H40N6O4S and a molecular weight of 700.87 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59567547
• Molecular Formula: C40H40N6O4S
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.28
• IUPAC Name: (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3csc4ccc(NCc5ccccc5)cc34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C40H40N6O4S/c1-2-19-44-26-38(48)45-35(20-28-13-16-33(47)17-14-28)39(49)43(25-37(45)46(44)40(50)42-23-30-11-7-4-8-12-30)24-31-27-51-36-18-15-32(21-34(31)36)41-22-29-9-5-3-6-10-29/h2-18,21,27,35,37,41,47H,1,19-20,22-26H2,(H,42,50)/t35-,37-/m0/s1
• InChIKey: YZDKHGKTWGDSEV-JSXFGMRASA-N
• XLogP: 5.96
• TPSA: 108.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
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-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59567547) is (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3csc4ccc(NCc5ccccc5)cc34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is YZDKHGKTWGDSEV-JSXFGMRASA-N. The full InChI is InChI=1S/C40H40N6O4S/c1-2-19-44-26-38(48)45-35(20-28-13-16-33(47)17-14-28)39(49)43(25-37(45)46(44)40(50)42-23-30-11-7-4-8-12-30)24-31-27-51-36-18-15-32(21-34(31)36)41-22-29-9-5-3-6-10-29/h2-18,21,27,35,37,41,47H,1,19-20,22-26H2,(H,42,50)/t35-,37-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 700.87 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[[5-(benzylamino)-1-benzothiophen-3-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59567547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).