(6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C34H36F2N6O4 — CID 146987026

About (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 146987026) has the molecular formula C34H36F2N6O4 and a molecular weight of 630.70 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 146987026
• Molecular Formula: C34H36F2N6O4
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.28
• IUPAC Name: (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CN(C)c1cc(F)c(F)cc1CN1C[C@H]2N(C(=O)CN(CC3C=C3)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O
• InChI: InChI=1S/C34H36F2N6O4/c1-38(2)29-16-28(36)27(35)15-25(29)19-39-20-31-41(30(33(39)45)14-22-10-12-26(43)13-11-22)32(44)21-40(18-24-8-9-24)42(31)34(46)37-17-23-6-4-3-5-7-23/h3-13,15-16,24,30-31,43H,14,17-21H2,1-2H3,(H,37,46)/t30-,31-/m0/s1
• InChIKey: APLMZIVQZGRPPE-CONSDPRKSA-N
• XLogP: 3.47
• TPSA: 99.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 146987026) is (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN(C)c1cc(F)c(F)cc1CN1C[C@H]2N(C(=O)CN(CC3C=C3)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O.

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

The InChIKey is APLMZIVQZGRPPE-CONSDPRKSA-N. The full InChI is InChI=1S/C34H36F2N6O4/c1-38(2)29-16-28(36)27(35)15-25(29)19-39-20-31-41(30(33(39)45)14-22-10-12-26(43)13-11-22)32(44)21-40(18-24-8-9-24)42(31)34(46)37-17-23-6-4-3-5-7-23/h3-13,15-16,24,30-31,43H,14,17-21H2,1-2H3,(H,37,46)/t30-,31-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 630.70 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 146987026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).