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

C36H46N10O4 — CID 121263681

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

1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide (PubChem CID 121263681) has the molecular formula C36H46N10O4 and a molecular weight of 682.83 g/mol. Its IUPAC name is 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide
• PubChem CID: 121263681
• Molecular Formula: C36H46N10O4
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.37
• IUPAC Name: 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide
• SMILES: C=C1/C=C2/C(=O)N(c3nccc(-n4cc(Nc5ccc(N6CCN(C7COC7)C[C@@H]6C)cn5)c(C(N)=O)n4)c3CO)CCN2CCC(C)(C)C1
• InChI: InChI=1S/C36H46N10O4/c1-23-15-30-35(49)45(14-11-42(30)10-8-36(3,4)16-23)34-27(20-47)29(7-9-38-34)46-19-28(32(41-46)33(37)48)40-31-6-5-25(17-39-31)44-13-12-43(18-24(44)2)26-21-50-22-26/h5-7,9,15,17,19,24,26,47H,1,8,10-14,16,18,20-22H2,2-4H3,(H2,37,48)(H,39,40)/b30-15-/t24-/m0/s1
• InChIKey: RXMPUFVARJHZKB-ZZJXEYPFSA-N
• XLogP: 2.82
• TPSA: 158.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide (CID 121263681) is 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide is C=C1/C=C2/C(=O)N(c3nccc(-n4cc(Nc5ccc(N6CCN(C7COC7)C[C@@H]6C)cn5)c(C(N)=O)n4)c3CO)CCN2CCC(C)(C)C1.

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

The InChIKey is RXMPUFVARJHZKB-ZZJXEYPFSA-N. The full InChI is InChI=1S/C36H46N10O4/c1-23-15-30-35(49)45(14-11-42(30)10-8-36(3,4)16-23)34-27(20-47)29(7-9-38-34)46-19-28(32(41-46)33(37)48)40-31-6-5-25(17-39-31)44-13-12-43(18-24(44)2)26-21-50-22-26/h5-7,9,15,17,19,24,26,47H,1,8,10-14,16,18,20-22H2,2-4H3,(H2,37,48)(H,39,40)/b30-15-/t24-/m0/s1.

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

1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide has a molecular weight of 682.83 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(11Z)-8,8-dimethyl-10-methylidene-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-2-yl]-3-(hydroxymethyl)-4-pyridinyl]-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 121263681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).