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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[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
SMILESCCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(C4Cn5c(cc6c5CCCC6)C(=O)N4)c3CO)cn(C)c2=O)nc1
InChIInChI=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)
InChIKeyXFRLXBSTYOFKAO-UHFFFAOYSA-N
MW681.81 g/mol
LogP4.29
Rot. Bonds8
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).
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Sources
- PubChem CID 141466799 — identifiers, structure, computed properties (public domain)
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