(11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one

C37H46N8O4 — CID 118423070

About (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one

(11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one (PubChem CID 118423070) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one.

Molecular Properties

• Compound Name: (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one
• PubChem CID: 118423070
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one
• SMILES: C=C1/C=C2/C(=O)N(c3cncc(-c4cc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)c(=O)n(C)c4)c3CO)CCN2CCC(C)(C)C1
• InChI: InChI=1S/C37H46N8O4/c1-25-15-32-36(48)45(14-13-44(32)8-7-37(2,3)17-25)33-20-38-19-29(30(33)22-46)26-16-31(35(47)41(4)21-26)40-34-6-5-27(18-39-34)42-9-11-43(12-10-42)28-23-49-24-28/h5-6,15-16,18-21,28,46H,1,7-14,17,22-24H2,2-4H3,(H,39,40)/b32-15-
• InChIKey: TXTPTYKQMMVPSR-CNCDYAKUSA-N
• XLogP: 3.51
• TPSA: 119.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one?

The IUPAC name of (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one (CID 118423070) is (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one.

What is the SMILES notation for (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one?

The canonical SMILES for (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one is C=C1/C=C2/C(=O)N(c3cncc(-c4cc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)c(=O)n(C)c4)c3CO)CCN2CCC(C)(C)C1.

What is the InChIKey of (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one?

The InChIKey is TXTPTYKQMMVPSR-CNCDYAKUSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-25-15-32-36(48)45(14-13-44(32)8-7-37(2,3)17-25)33-20-38-19-29(30(33)22-46)26-16-31(35(47)41(4)21-26)40-34-6-5-27(18-39-34)42-9-11-43(12-10-42)28-23-49-24-28/h5-6,15-16,18-21,28,46H,1,7-14,17,22-24H2,2-4H3,(H,39,40)/b32-15-.

What are the key properties of (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one?

(11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one has a molecular weight of 666.83 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z)-2-[4-(hydroxymethyl)-5-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-3-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one is sourced from PubChem (CID 118423070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).