4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde

C37H40N8O4 — CID 86684289

About 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde

4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde (PubChem CID 86684289) has the molecular formula C37H40N8O4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde
• PubChem CID: 86684289
• Molecular Formula: C37H40N8O4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.32
• IUPAC Name: 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde
• SMILES: CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCCC6)c3C=O)cn(C)c2=O)nc1
• InChI: InChI=1S/C37H40N8O4/c1-3-26-20-42(28-22-49-23-28)12-13-43(26)27-8-9-34(39-18-27)40-31-16-25(19-41(2)36(31)47)29-10-11-38-35(30(29)21-46)45-15-14-44-32-7-5-4-6-24(32)17-33(44)37(45)48/h8-11,14-19,21,26,28H,3-7,12-13,20,22-23H2,1-2H3,(H,39,40)/t26-/m0/s1
• InChIKey: PLCFDRBNVXKAGZ-SANMLTNESA-N
• XLogP: 3.98
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde (CID 86684289) is 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde.

What is the SMILES notation for 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde?

The canonical SMILES for 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde is CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCCC6)c3C=O)cn(C)c2=O)nc1.

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

The InChIKey is PLCFDRBNVXKAGZ-SANMLTNESA-N. The full InChI is InChI=1S/C37H40N8O4/c1-3-26-20-42(28-22-49-23-28)12-13-43(26)27-8-9-34(39-18-27)40-31-16-25(19-41(2)36(31)47)29-10-11-38-35(30(29)21-46)45-15-14-44-32-7-5-4-6-24(32)17-33(44)37(45)48/h8-11,14-19,21,26,28H,3-7,12-13,20,22-23H2,1-2H3,(H,39,40)/t26-/m0/s1.

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

4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde has a molecular weight of 660.78 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]indol-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 86684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).