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

C38H44FN7O4 — CID 141466799

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

3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 141466799) has the molecular formula C38H44FN7O4 and a molecular weight of 681.81 g/mol. Its IUPAC name is 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
• PubChem CID: 141466799
• Molecular Formula: C38H44FN7O4
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.34
• IUPAC Name: 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
• SMILES: CCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(C4Cn5c(cc6c5CCCC6)C(=O)N4)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C38H44FN7O4/c1-3-26-18-44(28-21-50-22-28)10-11-45(26)27-8-9-36(40-16-27)41-32-12-24(17-43(2)38(32)49)29-14-25(39)15-30(31(29)20-47)33-19-46-34-7-5-4-6-23(34)13-35(46)37(48)42-33/h8-9,12-17,26,28,33,47H,3-7,10-11,18-22H2,1-2H3,(H,40,41)(H,42,48)
• InChIKey: XFRLXBSTYOFKAO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 116.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one (CID 141466799) is 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one?

The canonical SMILES for 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one is CCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(C4Cn5c(cc6c5CCCC6)C(=O)N4)c3CO)cn(C)c2=O)nc1.

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

The InChIKey is XFRLXBSTYOFKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN7O4/c1-3-26-18-44(28-21-50-22-28)10-11-45(26)27-8-9-36(40-16-27)41-32-12-24(17-43(2)38(32)49)29-14-25(39)15-30(31(29)20-47)33-19-46-34-7-5-4-6-23(34)13-35(46)37(48)42-33/h8-9,12-17,26,28,33,47H,3-7,10-11,18-22H2,1-2H3,(H,40,41)(H,42,48).

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

3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 681.81 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 141466799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).