2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C36H40FN9O4 — CID 138650186

About 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 138650186) has the molecular formula C36H40FN9O4 and a molecular weight of 681.77 g/mol. Its IUPAC name is 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 138650186
• Molecular Formula: C36H40FN9O4
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.32
• IUPAC Name: 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: C=C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c6c(c(F)c5C4=O)CCCC6)c3CO)nn(C)c2=O)nc1
• InChI: InChI=1S/C36H40FN9O4/c1-3-22-18-43(24-20-50-21-24)12-13-44(22)23-8-9-31(39-17-23)40-29-16-28(41-42(2)35(29)48)25-10-11-38-34(27(25)19-47)46-15-14-45-30-7-5-4-6-26(30)32(37)33(45)36(46)49/h3,8-11,16-17,22,24,47H,1,4-7,12-15,18-21H2,2H3,(H,39,40)/t22-/m0/s1
• InChIKey: KJXXZBHEXWNDJC-QFIPXVFZSA-N
• XLogP: 3.03
• TPSA: 133.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 138650186) is 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is C=C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c6c(c(F)c5C4=O)CCCC6)c3CO)nn(C)c2=O)nc1.

What is the InChIKey of 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The InChIKey is KJXXZBHEXWNDJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H40FN9O4/c1-3-22-18-43(24-20-50-21-24)12-13-44(22)23-8-9-31(39-17-23)40-29-16-28(41-42(2)35(29)48)25-10-11-38-34(27(25)19-47)46-15-14-45-30-7-5-4-6-26(30)32(37)33(45)36(46)49/h3,8-11,16-17,22,24,47H,1,4-7,12-15,18-21H2,2H3,(H,39,40)/t22-/m0/s1.

What are the key properties of 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 681.77 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 138650186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).