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

C29H34N8O3 — CID 118423076

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

(11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one (PubChem CID 118423076) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-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-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one
• PubChem CID: 118423076
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-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(c3nccc(-c4cc(Nc5ccnc(C)n5)c(=O)n(C)n4)c3CO)CCN2CCC(C)(C)C1
• InChI: InChI=1S/C29H34N8O3/c1-18-14-24-28(40)37(13-12-36(24)11-8-29(3,4)16-18)26-21(17-38)20(6-9-31-26)22-15-23(27(39)35(5)34-22)33-25-7-10-30-19(2)32-25/h6-7,9-10,14-15,38H,1,8,11-13,16-17H2,2-5H3,(H,30,32,33)/b24-14-
• InChIKey: NUUPMNOWCGAYDY-OYKKKHCWSA-N
• XLogP: 3.09
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-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-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one (CID 118423076) is (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-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-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-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-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-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(c3nccc(-c4cc(Nc5ccnc(C)n5)c(=O)n(C)n4)c3CO)CCN2CCC(C)(C)C1.

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

The InChIKey is NUUPMNOWCGAYDY-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-18-14-24-28(40)37(13-12-36(24)11-8-29(3,4)16-18)26-21(17-38)20(6-9-31-26)22-15-23(27(39)35(5)34-22)33-25-7-10-30-19(2)32-25/h6-7,9-10,14-15,38H,1,8,11-13,16-17H2,2-5H3,(H,30,32,33)/b24-14-.

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

(11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one has a molecular weight of 542.64 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one is sourced from PubChem (CID 118423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).