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

C29H34N6O4 — CID 118423155

About (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one (PubChem CID 118423155) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one
• PubChem CID: 118423155
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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(Nc5cc(C)on5)c(=O)n(C)c4)c3CO)CCN2CCC(C)(C)C1
• InChI: InChI=1S/C29H34N6O4/c1-18-12-24-28(38)35(11-10-34(24)9-7-29(3,4)15-18)26-22(17-36)21(6-8-30-26)20-14-23(27(37)33(5)16-20)31-25-13-19(2)39-32-25/h6,8,12-14,16,36H,1,7,9-11,15,17H2,2-5H3,(H,31,32)/b24-12-
• InChIKey: HATXJWOEAMMOAH-MSXFZWOLSA-N
• XLogP: 3.89
• TPSA: 116.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one (CID 118423155) is (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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(Nc5cc(C)on5)c(=O)n(C)c4)c3CO)CCN2CCC(C)(C)C1.

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

The InChIKey is HATXJWOEAMMOAH-MSXFZWOLSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-18-12-24-28(38)35(11-10-34(24)9-7-29(3,4)15-18)26-22(17-36)21(6-8-30-26)20-14-23(27(37)33(5)16-20)31-25-13-19(2)39-32-25/h6,8,12-14,16,36H,1,7,9-11,15,17H2,2-5H3,(H,31,32)/b24-12-.

What are the key properties of (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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 530.63 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-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 118423155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).