2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C37H46N8O4 — CID 138692705

About 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 138692705) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 138692705
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: CC[C@H]1CN(C2COC2)CCN1c1ccc(NC2=CC(CO)(c3ccnc(N4CCn5c(cc6c5CCCC6)C4=O)c3)CN(C)C2=O)nc1
• InChI: InChI=1S/C37H46N8O4/c1-3-27-20-42(29-21-49-22-29)12-13-43(27)28-8-9-33(39-19-28)40-30-18-37(24-46,23-41(2)35(30)47)26-10-11-38-34(17-26)45-15-14-44-31-7-5-4-6-25(31)16-32(44)36(45)48/h8-11,16-19,27,29,46H,3-7,12-15,20-24H2,1-2H3,(H,39,40)/t27-,37?/m0/s1
• InChIKey: BVTIPZGPLYOFPA-YTCZSSRZSA-N
• XLogP: 2.81
• TPSA: 119.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 138692705) is 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-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-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CC[C@H]1CN(C2COC2)CCN1c1ccc(NC2=CC(CO)(c3ccnc(N4CCn5c(cc6c5CCCC6)C4=O)c3)CN(C)C2=O)nc1.

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

The InChIKey is BVTIPZGPLYOFPA-YTCZSSRZSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-3-27-20-42(29-21-49-22-29)12-13-43(27)28-8-9-33(39-19-28)40-30-18-37(24-46,23-41(2)35(30)47)26-10-11-38-34(17-26)45-15-14-44-31-7-5-4-6-25(31)16-32(44)36(45)48/h8-11,16-19,27,29,46H,3-7,12-15,20-24H2,1-2H3,(H,39,40)/t27-,37?/m0/s1.

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

2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 666.83 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-(hydroxymethyl)-1-methyl-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 138692705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).